(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine

C23H24FN3 — CID 40780440

IUPAC(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN3/c1-16-23(17(2)27(26-16)22-6-4-3-5-7-22)19-10-13-21(14-19)25-15-18-8-11-20(24)12-9-18/h3-13,19,21,25H,14-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyREQSPCSALKVXQA-TZIWHRDSSA-N
MW361.46 g/mol
LogP4.83
Rot. Bonds5

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

(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 40780440) has the molecular formula C23H24FN3 and a molecular weight of 361.46 g/mol. Its IUPAC name is (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
PubChem CID40780440
Molecular FormulaC23H24FN3
Molecular Weight361.46 g/mol
Exact Mass361.20
IUPAC Name(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1
InChIInChI=1S/C23H24FN3/c1-16-23(17(2)27(26-16)22-6-4-3-5-7-22)19-10-13-21(14-19)25-15-18-8-11-20(24)12-9-18/h3-13,19,21,25H,14-15H2,1-2H3/t19-,21-/m1/s1
InChIKeyREQSPCSALKVXQA-TZIWHRDSSA-N
XLogP4.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.83
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-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine (CID 40780440) is (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine is Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1.
What is the InChIKey of (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
The InChIKey is REQSPCSALKVXQA-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H24FN3/c1-16-23(17(2)27(26-16)22-6-4-3-5-7-22)19-10-13-21(14-19)25-15-18-8-11-20(24)12-9-18/h3-13,19,21,25H,14-15H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine?
(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 361.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40780440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).