3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide

C17H18FN5O — CID 89464138

IUPAC3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide
SMILESN#CC1CCCC(F)C1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H18FN5O/c18-14-8-4-5-11(9-19)15(14)23-10-13(16(20)24)17(22-23)21-12-6-2-1-3-7-12/h1-3,6-7,10-11,14-15H,4-5,8H2,(H2,20,24)(H,21,22)
InChIKeySBQJZAIAHGAQCW-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.93
Rot. Bonds4

About 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide

3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide (PubChem CID 89464138) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide
PubChem CID89464138
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide
SMILESN#CC1CCCC(F)C1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H18FN5O/c18-14-8-4-5-11(9-19)15(14)23-10-13(16(20)24)17(22-23)21-12-6-2-1-3-7-12/h1-3,6-7,10-11,14-15H,4-5,8H2,(H2,20,24)(H,21,22)
InChIKeySBQJZAIAHGAQCW-UHFFFAOYSA-N
XLogP2.93
TPSA96.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide (CID 89464138) is 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide is N#CC1CCCC(F)C1n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide?
The InChIKey is SBQJZAIAHGAQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c18-14-8-4-5-11(9-19)15(14)23-10-13(16(20)24)17(22-23)21-12-6-2-1-3-7-12/h1-3,6-7,10-11,14-15H,4-5,8H2,(H2,20,24)(H,21,22).
What are the key properties of 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide?
3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide has a molecular weight of 327.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide is sourced from PubChem (CID 89464138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).