4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

C24H24F2N4 — CID 146728925

IUPAC4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(NC[C@@H]3CCCCC3(F)F)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H24F2N4/c1-17-5-9-19(10-6-17)22-14-23(28-16-20-4-2-3-13-24(20,25)26)29-30(22)21-11-7-18(15-27)8-12-21/h5-12,14,20H,2-4,13,16H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyRHATVHKCMJJLGC-FQEVSTJZSA-N
MW406.48 g/mol
LogP5.96
Rot. Bonds5

About 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile

4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (PubChem CID 146728925) has the molecular formula C24H24F2N4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
PubChem CID146728925
Molecular FormulaC24H24F2N4
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
SMILESCc1ccc(-c2cc(NC[C@@H]3CCCCC3(F)F)nn2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H24F2N4/c1-17-5-9-19(10-6-17)22-14-23(28-16-20-4-2-3-13-24(20,25)26)29-30(22)21-11-7-18(15-27)8-12-21/h5-12,14,20H,2-4,13,16H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyRHATVHKCMJJLGC-FQEVSTJZSA-N
XLogP5.96
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile (CID 146728925) is 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is Cc1ccc(-c2cc(NC[C@@H]3CCCCC3(F)F)nn2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is RHATVHKCMJJLGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24F2N4/c1-17-5-9-19(10-6-17)22-14-23(28-16-20-4-2-3-13-24(20,25)26)29-30(22)21-11-7-18(15-27)8-12-21/h5-12,14,20H,2-4,13,16H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile?
4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 406.48 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1S)-2,2-difluorocyclohexyl]methylamino]-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 146728925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).