CRAC intermediate 1

CAT: 0127-BUP10905-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP10905-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1249343-86-9

Synonyms

5- (S) -Fluorowillardiine

Purity

=95%

Smiles

Fc1cccc(F)c1C(=O)Nc1cc[nH]n1

Chemical Information

2,6-Difluoro-N-(1H-pyrazol-3-yl)benzamide

CAS Number	1249343-86-9
PubChem CID	59547942
IUPAC Name	2,6-difluoro-N-(1H-pyrazol-5-yl)benzamide
Molecular Formula	C10H7F2N3O
Molecular Weight	223.18
XLogP	1.6
Topological Polar Surface Area	57.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	254

SMILES

C1=CC(=C(C(=C1)F)C(=O)NC2=CC=NN2)F

InChI

InChI=1S/C10H7F2N3O/c11-6-2-1-3-7(12)9(6)10(16)14-8-4-5-13-15-8/h1-5H,(H2,13,14,15,16)

InChIKey

UMBVHXNGQIFPCN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1249343-86-9

CID: 59547942

Formula: C10H7F2N3O

MW: 223.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.18
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	223.05571818
Monoisotopic Mass	223.05571818
Topological Polar Surface Area	57.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	254
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