(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine

C23H24BrN3 — CID 163168317

IUPAC(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C23H24BrN3/c1-16-23(17(2)27(26-16)22-10-6-9-20(24)14-22)19-11-12-21(13-19)25-15-18-7-4-3-5-8-18/h3-12,14,19,21,25H,13,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyUIADSYHWCSUSNI-PZJWPPBQSA-N
MW422.37 g/mol
LogP5.45
Rot. Bonds5

About (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine

(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (PubChem CID 163168317) has the molecular formula C23H24BrN3 and a molecular weight of 422.37 g/mol. Its IUPAC name is (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
PubChem CID163168317
Molecular FormulaC23H24BrN3
Molecular Weight422.37 g/mol
Exact Mass421.12
IUPAC Name(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C23H24BrN3/c1-16-23(17(2)27(26-16)22-10-6-9-20(24)14-22)19-11-12-21(13-19)25-15-18-7-4-3-5-8-18/h3-12,14,19,21,25H,13,15H2,1-2H3/t19-,21+/m0/s1
InChIKeyUIADSYHWCSUSNI-PZJWPPBQSA-N
XLogP5.45
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 40780469
4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine
CID 74736571
(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163119035
4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 74451241
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
5-[[4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74737021
3-[[[(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]methyl]benzonitrile
CID 163149128
4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 74735034
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
CID 40780371

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (CID 163168317) is (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is Cc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccccc2)C1.
What is the InChIKey of (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The InChIKey is UIADSYHWCSUSNI-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H24BrN3/c1-16-23(17(2)27(26-16)22-10-6-9-20(24)14-22)19-11-12-21(13-19)25-15-18-7-4-3-5-8-18/h3-12,14,19,21,25H,13,15H2,1-2H3/t19-,21+/m0/s1.
What are the key properties of (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine has a molecular weight of 422.37 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 163168317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).