4- (4-Ethynylphenyl) -1H-pyrazole

CAT: 0926-VAC96522-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-VAC96522-01Size:50 mg

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CAS Number

1270965-22-4

MDL Number

MFCD32187509

Smiles

C#CC1=CC=C (C=C1) C2=CNN=C2

Molecular Formula

C11H8N2

Molecular Weight

168.19 g/mol

Controlled

Chemical Information

4-(4-ethynylphenyl)-1H-pyrazole

CAS Number	1270965-22-4
PubChem CID	131846418
IUPAC Name	4-(4-ethynylphenyl)-1H-pyrazole
Molecular Formula	C11H8N2
Molecular Weight	168.19
XLogP	2.1
Topological Polar Surface Area	28.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	207

SMILES

C#CC1=CC=C(C=C1)C2=CNN=C2

InChI

InChI=1S/C11H8N2/c1-2-9-3-5-10(6-4-9)11-7-12-13-8-11/h1,3-8H,(H,12,13)

InChIKey

NJWNFCSCCUVRNP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1270965-22-4

CID: 131846418

Formula: C11H8N2

MW: 168.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.19
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	168.068748264
Monoisotopic Mass	168.068748264
Topological Polar Surface Area	28.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	207
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
DNC11102-01	4- (4-ethynylphenyl) -1-methyl-1h-pyrazole
FQB70074-01	4- (4-Ethylphenyl) -1H-pyrazole-3-carbaldehyde
YYB59858-01	1-Phenyl-4- (1H-pyrazol-4-yl) -1H-pyrazole
ZFC65406-01	4- (4-Iodophenyl) -1H-pyrazole
ZIB02116	4- (4-Bromophenyl) -1H-pyrazole
PEA47426	4- (4-Nitrophenyl) -1H-pyrazole
LEA01645-01	4- (4-Methoxyphenyl) -1H-pyrazole
JBD30843-01	4-Cyclobutyl-1H-pyrazole
FP45812	1H-Pyrazole-4-carbonitrile
LCA23087-01	4-Ethenyl-1H-pyrazole