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

C21H22BrN3O — CID 163119035

IUPAC(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
SMILESCc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccco2)C1
InChIInChI=1S/C21H22BrN3O/c1-14-21(15(2)25(24-14)19-6-3-5-17(22)12-19)16-8-9-18(11-16)23-13-20-7-4-10-26-20/h3-10,12,16,18,23H,11,13H2,1-2H3/t16-,18+/m0/s1
InChIKeyAVWKGOPLAKMQRG-FUHWJXTLSA-N
MW412.33 g/mol
LogP5.05
Rot. Bonds5

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

(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine (PubChem CID 163119035) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
PubChem CID163119035
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
SMILESCc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccco2)C1
InChIInChI=1S/C21H22BrN3O/c1-14-21(15(2)25(24-14)19-6-3-5-17(22)12-19)16-8-9-18(11-16)23-13-20-7-4-10-26-20/h3-10,12,16,18,23H,11,13H2,1-2H3/t16-,18+/m0/s1
InChIKeyAVWKGOPLAKMQRG-FUHWJXTLSA-N
XLogP5.05
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 74451241
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 163168317
(1S,4S)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 40780469
(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 25390098
4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(3-chlorophenyl)methyl]cyclopent-2-en-1-amine
CID 74736571
4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163136658
5-[[4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74737021
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545
(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
1-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 61270772
N-[[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 61270971
(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)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine?
The IUPAC name of (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine (CID 163119035) is (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine is Cc1nn(-c2cccc(Br)c2)c(C)c1[C@H]1C=C[C@@H](NCc2ccco2)C1.
What is the InChIKey of (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine?
The InChIKey is AVWKGOPLAKMQRG-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-14-21(15(2)25(24-14)19-6-3-5-17(22)12-19)16-8-9-18(11-16)23-13-20-7-4-10-26-20/h3-10,12,16,18,23H,11,13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine?
(1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine has a molecular weight of 412.33 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine is sourced from PubChem (CID 163119035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).