3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile

C20H23ClN4 — CID 40777567

IUPAC3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1
InChIInChI=1S/C20H23ClN4/c1-14-20(15(2)25(24-14)10-4-9-22)17-7-8-19(12-17)23-13-16-5-3-6-18(21)11-16/h3,5-8,11,17,19,23H,4,10,12-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyMNAPDYFTWGRXFB-IEBWSBKVSA-N
MW354.89 g/mol
LogP4.27
Rot. Bonds6

About 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile

3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile (PubChem CID 40777567) has the molecular formula C20H23ClN4 and a molecular weight of 354.89 g/mol. Its IUPAC name is 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile
PubChem CID40777567
Molecular FormulaC20H23ClN4
Molecular Weight354.89 g/mol
Exact Mass354.16
IUPAC Name3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1
InChIInChI=1S/C20H23ClN4/c1-14-20(15(2)25(24-14)10-4-9-22)17-7-8-19(12-17)23-13-16-5-3-6-18(21)11-16/h3,5-8,11,17,19,23H,4,10,12-13H2,1-2H3/t17-,19-/m1/s1
InChIKeyMNAPDYFTWGRXFB-IEBWSBKVSA-N
XLogP4.27
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.89
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile (CID 40777567) is 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1.
What is the InChIKey of 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
The InChIKey is MNAPDYFTWGRXFB-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H23ClN4/c1-14-20(15(2)25(24-14)10-4-9-22)17-7-8-19(12-17)23-13-16-5-3-6-18(21)11-16/h3,5-8,11,17,19,23H,4,10,12-13H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile?
3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile has a molecular weight of 354.89 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S,4S)-4-[(3-chlorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 40777567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).