PF-02413873

CAT: 0127-BUP12268-06Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12268-06Size:500 mg

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

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CAS Number

936345-35-6

Synonyms

PF02413873

Purity

=98%

Smiles

Cc1c(Oc2cc(C)c(C#N)c(C)c2)c(nn1CS(C)(=O)=O)C1CC1

Chemical Information

PF-02413873

CAS Number	936345-35-6
PubChem CID	16662425
IUPAC Name	4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
Molecular Formula	C18H21N3O3S
Molecular Weight	359.4
XLogP	2.6
Topological Polar Surface Area	93.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	25
Formal Charge	0
Complexity	622

SMILES

CC1=CC(=CC(=C1C#N)C)OC2=C(N(N=C2C3CC3)CS(=O)(=O)C)C

InChI

InChI=1S/C18H21N3O3S/c1-11-7-15(8-12(2)16(11)9-19)24-18-13(3)21(10-25(4,22)23)20-17(18)14-5-6-14/h7-8,14H,5-6,10H2,1-4H3

InChIKey

QSFGZNVRVZHUGV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 936345-35-6

CID: 16662425

Formula: C18H21N3O3S

MW: 359.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	359.4
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	359.13036271
Monoisotopic Mass	359.13036271
Topological Polar Surface Area	93.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	622
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