(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol

C17H20N2O — CID 40777521

IUPAC(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
SMILESCc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](O)C2)c1C
InChIInChI=1S/C17H20N2O/c1-11-6-4-5-7-16(11)19-13(3)17(12(2)18-19)14-8-9-15(20)10-14/h4-9,14-15,20H,10H2,1-3H3/t14-,15+/m0/s1
InChIKeyZNBYVGUUSRBXSK-LSDHHAIUSA-N
MW268.36 g/mol
LogP3.20
Rot. Bonds2

About (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol

(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol (PubChem CID 40777521) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
PubChem CID40777521
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol
SMILESCc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](O)C2)c1C
InChIInChI=1S/C17H20N2O/c1-11-6-4-5-7-16(11)19-13(3)17(12(2)18-19)14-8-9-15(20)10-14/h4-9,14-15,20H,10H2,1-3H3/t14-,15+/m0/s1
InChIKeyZNBYVGUUSRBXSK-LSDHHAIUSA-N
XLogP3.20
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.20
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,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propan-2-ylcarbamate
CID 26743381
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-propylcarbamate
CID 163147086
[4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl] N-[3-[hydroxy(oxido)amino]phenyl]carbamate
CID 163156208
(1S,4S)-4-(2-methylphenyl)cyclopent-2-en-1-ol
CID 10986775
2-[4-[4-(benzenesulfonamido)cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163136169
2-[3,5-dimethyl-4-[4-(phenylcarbamothioylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163141175
N-[2-[3,5-dimethyl-4-[4-(pyridin-2-ylmethylamino)cyclopent-2-en-1-yl]pyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163176271
N-[2-[4-[(1S,4S)-4-[(4-fluorophenyl)methylamino]cyclopent-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]phenyl]-N-oxidohydroxylamine
CID 163170318
2-[3,5-dimethyl-4-[(1R,4S)-4-[(4-propan-2-ylphenyl)methylamino]cyclopent-2-en-1-yl]pyrazol-1-yl]-N-hydroxybenzeneamine oxide
CID 163128003
N-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]acetamide
CID 74734861
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 61271139
2-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 55209552

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol?
The IUPAC name of (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol (CID 40777521) is (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol is Cc1ccccc1-n1nc(C)c([C@H]2C=C[C@@H](O)C2)c1C.
What is the InChIKey of (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol?
The InChIKey is ZNBYVGUUSRBXSK-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N2O/c1-11-6-4-5-7-16(11)19-13(3)17(12(2)18-19)14-8-9-15(20)10-14/h4-9,14-15,20H,10H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol?
(1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol has a molecular weight of 268.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]cyclopent-2-en-1-ol is sourced from PubChem (CID 40777521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).