(1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine

C26H31N3 — CID 40780373

IUPAC(1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C26H31N3/c1-18(2)22-11-14-25(15-12-22)29-20(4)26(19(3)28-29)23-10-13-24(16-23)27-17-21-8-6-5-7-9-21/h5-15,18,23-24,27H,16-17H2,1-4H3/t23-,24-/m1/s1
InChIKeyQQSLZBHBAAODFJ-DNQXCXABSA-N
MW385.56 g/mol
LogP5.81
Rot. Bonds6

About (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine

(1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine (PubChem CID 40780373) has the molecular formula C26H31N3 and a molecular weight of 385.56 g/mol. Its IUPAC name is (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine
PubChem CID40780373
Molecular FormulaC26H31N3
Molecular Weight385.56 g/mol
Exact Mass385.25
IUPAC Name(1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C26H31N3/c1-18(2)22-11-14-25(15-12-22)29-20(4)26(19(3)28-29)23-10-13-24(16-23)27-17-21-8-6-5-7-9-21/h5-15,18,23-24,27H,16-17H2,1-4H3/t23-,24-/m1/s1
InChIKeyQQSLZBHBAAODFJ-DNQXCXABSA-N
XLogP5.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.81
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)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine (CID 40780373) is (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine is Cc1nn(-c2ccc(C(C)C)cc2)c(C)c1[C@@H]1C=C[C@@H](NCc2ccccc2)C1.
What is the InChIKey of (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine?
The InChIKey is QQSLZBHBAAODFJ-DNQXCXABSA-N. The full InChI is InChI=1S/C26H31N3/c1-18(2)22-11-14-25(15-12-22)29-20(4)26(19(3)28-29)23-10-13-24(16-23)27-17-21-8-6-5-7-9-21/h5-15,18,23-24,27H,16-17H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine?
(1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine has a molecular weight of 385.56 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-benzyl-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40780373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).