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

C22H25N3O2 — CID 25390098

IUPAC(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccco4)C3)c2C)cc1
InChIInChI=1S/C22H25N3O2/c1-15-22(16(2)25(24-15)19-8-10-20(26-3)11-9-19)17-6-7-18(13-17)23-14-21-5-4-12-27-21/h4-12,17-18,23H,13-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyPLVRKPSDZOAOFL-QZTJIDSGSA-N
MW363.46 g/mol
LogP4.29
Rot. Bonds6

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

(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (PubChem CID 25390098) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
PubChem CID25390098
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCOc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccco4)C3)c2C)cc1
InChIInChI=1S/C22H25N3O2/c1-15-22(16(2)25(24-15)19-8-10-20(26-3)11-9-19)17-6-7-18(13-17)23-14-21-5-4-12-27-21/h4-12,17-18,23H,13-14H2,1-3H3/t17-,18-/m1/s1
InChIKeyPLVRKPSDZOAOFL-QZTJIDSGSA-N
XLogP4.29
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163136658
1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 74451201
(1S,4R)-4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(4-fluorophenyl)methyl]cyclopent-2-en-1-amine
CID 162797087
1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 40780414
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545
(1S,4R)-N-benzyl-4-[1-(3-bromophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 163168317
[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
CID 74506422
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (CID 25390098) is (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NCc4ccco4)C3)c2C)cc1.
What is the InChIKey of (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The InChIKey is PLVRKPSDZOAOFL-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-22(16(2)25(24-15)19-8-10-20(26-3)11-9-19)17-6-7-18(13-17)23-14-21-5-4-12-27-21/h4-12,17-18,23H,13-14H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine has a molecular weight of 363.46 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 25390098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).