3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile

C24H23FN4 — CID 163149128

IUPAC3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1
InChIInChI=1S/C24H23FN4/c1-16-24(17(2)29(28-16)23-10-7-21(25)8-11-23)20-6-9-22(13-20)27-15-19-5-3-4-18(12-19)14-26/h3-12,20,22,27H,13,15H2,1-2H3/t20-,22+/m0/s1
InChIKeyMRSDTIAZPXHTFT-RBBKRZOGSA-N
MW386.47 g/mol
LogP4.70
Rot. Bonds5

About 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile

3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile (PubChem CID 163149128) has the molecular formula C24H23FN4 and a molecular weight of 386.47 g/mol. Its IUPAC name is 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
PubChem CID163149128
Molecular FormulaC24H23FN4
Molecular Weight386.47 g/mol
Exact Mass386.19
IUPAC Name3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1
InChIInChI=1S/C24H23FN4/c1-16-24(17(2)29(28-16)23-10-7-21(25)8-11-23)20-6-9-22(13-20)27-15-19-5-3-4-18(12-19)14-26/h3-12,20,22,27H,13,15H2,1-2H3/t20-,22+/m0/s1
InChIKeyMRSDTIAZPXHTFT-RBBKRZOGSA-N
XLogP4.70
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
3-[[[(1S,4S)-4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163148413
4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 74735034
(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 40780469
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 163168317
4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine
CID 74736571
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163170318
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
CID 40780371
(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163119035
5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74451213
4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 74451241

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile (CID 163149128) is 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile is Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H]1C=C[C@@H](NCc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
The InChIKey is MRSDTIAZPXHTFT-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H23FN4/c1-16-24(17(2)29(28-16)23-10-7-21(25)8-11-23)20-6-9-22(13-20)27-15-19-5-3-4-18(12-19)14-26/h3-12,20,22,27H,13,15H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile?
3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile has a molecular weight of 386.47 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 163149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).