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

C25H29N3O2 — CID 40777722

IUPAC(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
SMILESCOc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(OC)cc4)c3C)C2)cc1
InChIInChI=1S/C25H29N3O2/c1-17-25(18(2)28(27-17)22-9-13-24(30-4)14-10-22)20-7-8-21(15-20)26-16-19-5-11-23(29-3)12-6-19/h5-14,20-21,26H,15-16H2,1-4H3/t20-,21-/m1/s1
InChIKeyUFLAFZKAIRCMJG-NHCUHLMSSA-N
MW403.53 g/mol
LogP4.71
Rot. Bonds7

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

(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 40777722) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
PubChem CID40777722
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
SMILESCOc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(OC)cc4)c3C)C2)cc1
InChIInChI=1S/C25H29N3O2/c1-17-25(18(2)28(27-17)22-9-13-24(30-4)14-10-22)20-7-8-21(15-20)26-16-19-5-11-23(29-3)12-6-19/h5-14,20-21,26H,15-16H2,1-4H3/t20-,21-/m1/s1
InChIKeyUFLAFZKAIRCMJG-NHCUHLMSSA-N
XLogP4.71
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine (CID 40777722) is (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine is COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(OC)cc4)c3C)C2)cc1.
What is the InChIKey of (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?
The InChIKey is UFLAFZKAIRCMJG-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-17-25(18(2)28(27-17)22-9-13-24(30-4)14-10-22)20-7-8-21(15-20)26-16-19-5-11-23(29-3)12-6-19/h5-14,20-21,26H,15-16H2,1-4H3/t20-,21-/m1/s1.
What are the key properties of (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?
(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 403.53 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40777722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).