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

C26H30FN3 — CID 25390085

IUPAC(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C26H30FN3/c1-17(2)21-7-5-20(6-8-21)16-28-24-12-9-22(15-24)26-18(3)29-30(19(26)4)25-13-10-23(27)11-14-25/h5-14,17,22,24,28H,15-16H2,1-4H3/t22-,24-/m1/s1
InChIKeyZOYFHYMVDWCJLK-ISKFKSNPSA-N
MW403.55 g/mol
LogP5.95
Rot. Bonds6

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

(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 25390085) has the molecular formula C26H30FN3 and a molecular weight of 403.55 g/mol. Its IUPAC name is (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine
PubChem CID25390085
Molecular FormulaC26H30FN3
Molecular Weight403.55 g/mol
Exact Mass403.24
IUPAC Name(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1
InChIInChI=1S/C26H30FN3/c1-17(2)21-7-5-20(6-8-21)16-28-24-12-9-22(15-24)26-18(3)29-30(19(26)4)25-13-10-23(27)11-14-25/h5-14,17,22,24,28H,15-16H2,1-4H3/t22-,24-/m1/s1
InChIKeyZOYFHYMVDWCJLK-ISKFKSNPSA-N
XLogP5.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.95
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-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine (CID 25390085) is (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine is Cc1nn(-c2ccc(F)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(C(C)C)cc2)C1.
What is the InChIKey of (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine?
The InChIKey is ZOYFHYMVDWCJLK-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H30FN3/c1-17(2)21-7-5-20(6-8-21)16-28-24-12-9-22(15-24)26-18(3)29-30(19(26)4)25-13-10-23(27)11-14-25/h5-14,17,22,24,28H,15-16H2,1-4H3/t22-,24-/m1/s1.
What are the key properties of (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine?
(1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 403.55 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-propan-2-ylphenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 25390085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).