(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine

C24H25ClFN3 — CID 40777786

IUPAC(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(F)cc4)C3)c2C)cc1Cl
InChIInChI=1S/C24H25ClFN3/c1-15-4-11-22(13-23(15)25)29-17(3)24(16(2)28-29)19-7-10-21(12-19)27-14-18-5-8-20(26)9-6-18/h4-11,13,19,21,27H,12,14H2,1-3H3/t19-,21-/m1/s1
InChIKeyWXLGANARIOYVAO-TZIWHRDSSA-N
MW409.94 g/mol
LogP5.79
Rot. Bonds5

About (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine

(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 40777786) has the molecular formula C24H25ClFN3 and a molecular weight of 409.94 g/mol. Its IUPAC name is (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
PubChem CID40777786
Molecular FormulaC24H25ClFN3
Molecular Weight409.94 g/mol
Exact Mass409.17
IUPAC Name(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(F)cc4)C3)c2C)cc1Cl
InChIInChI=1S/C24H25ClFN3/c1-15-4-11-22(13-23(15)25)29-17(3)24(16(2)28-29)19-7-10-21(12-19)27-14-18-5-8-20(26)9-6-18/h4-11,13,19,21,27H,12,14H2,1-3H3/t19-,21-/m1/s1
InChIKeyWXLGANARIOYVAO-TZIWHRDSSA-N
XLogP5.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine (CID 40777786) is (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine is Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccc(F)cc4)C3)c2C)cc1Cl.
What is the InChIKey of (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The InChIKey is WXLGANARIOYVAO-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H25ClFN3/c1-15-4-11-22(13-23(15)25)29-17(3)24(16(2)28-29)19-7-10-21(12-19)27-14-18-5-8-20(26)9-6-18/h4-11,13,19,21,27H,12,14H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 409.94 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40777786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).