2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile

C16H17N3 — CID 82087737

IUPAC2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile
SMILESCc1cc(C)cc(-n2nc(CC#N)cc2C2CC2)c1
InChIInChI=1S/C16H17N3/c1-11-7-12(2)9-15(8-11)19-16(13-3-4-13)10-14(18-19)5-6-17/h7-10,13H,3-5H2,1-2H3
InChIKeyAIBSDOMWJDYBSA-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.43
Rot. Bonds3

About 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile

2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile (PubChem CID 82087737) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile
PubChem CID82087737
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile
SMILESCc1cc(C)cc(-n2nc(CC#N)cc2C2CC2)c1
InChIInChI=1S/C16H17N3/c1-11-7-12(2)9-15(8-11)19-16(13-3-4-13)10-14(18-19)5-6-17/h7-10,13H,3-5H2,1-2H3
InChIKeyAIBSDOMWJDYBSA-UHFFFAOYSA-N
XLogP3.43
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile (CID 82087737) is 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile is Cc1cc(C)cc(-n2nc(CC#N)cc2C2CC2)c1.
What is the InChIKey of 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile?
The InChIKey is AIBSDOMWJDYBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-11-7-12(2)9-15(8-11)19-16(13-3-4-13)10-14(18-19)5-6-17/h7-10,13H,3-5H2,1-2H3.
What are the key properties of 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile?
2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetonitrile is sourced from PubChem (CID 82087737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).