(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine

C17H20ClN3 — CID 40777644

IUPAC(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](N)C3)c2C)cc1Cl
InChIInChI=1S/C17H20ClN3/c1-10-4-7-15(9-16(10)18)21-12(3)17(11(2)20-21)13-5-6-14(19)8-13/h4-7,9,13-14H,8,19H2,1-3H3/t13-,14-/m1/s1
InChIKeyLKFCDJCHECSGNM-ZIAGYGMSSA-N
MW301.82 g/mol
LogP3.82
Rot. Bonds2

About (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine

(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (PubChem CID 40777644) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
PubChem CID40777644
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
SMILESCc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](N)C3)c2C)cc1Cl
InChIInChI=1S/C17H20ClN3/c1-10-4-7-15(9-16(10)18)21-12(3)17(11(2)20-21)13-5-6-14(19)8-13/h4-7,9,13-14H,8,19H2,1-3H3/t13-,14-/m1/s1
InChIKeyLKFCDJCHECSGNM-ZIAGYGMSSA-N
XLogP3.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.82
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)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The IUPAC name of (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine (CID 40777644) is (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine.
What is the SMILES notation for (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The canonical SMILES for (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is Cc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](N)C3)c2C)cc1Cl.
What is the InChIKey of (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
The InChIKey is LKFCDJCHECSGNM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-10-4-7-15(9-16(10)18)21-12(3)17(11(2)20-21)13-5-6-14(19)8-13/h4-7,9,13-14H,8,19H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine?
(1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine has a molecular weight of 301.82 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[1-(3-chloro-4-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40777644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).