(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate

C17H18N2O3 — CID 42895011

IUPAC(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate
SMILESO=C(OC1CCCCC1=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O3/c20-15-8-4-5-9-16(15)22-17(21)14-10-18-19(12-14)11-13-6-2-1-3-7-13/h1-3,6-7,10,12,16H,4-5,8-9,11H2
InChIKeyXSMBQWUCRKWEJA-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.60
Rot. Bonds4

About (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate

(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate (PubChem CID 42895011) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate
PubChem CID42895011
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate
SMILESO=C(OC1CCCCC1=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H18N2O3/c20-15-8-4-5-9-16(15)22-17(21)14-10-18-19(12-14)11-13-6-2-1-3-7-13/h1-3,6-7,10,12,16H,4-5,8-9,11H2
InChIKeyXSMBQWUCRKWEJA-UHFFFAOYSA-N
XLogP2.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxocycloheptyl) benzoate
CID 12723134
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
1-benzylpyrazole-4-carbohydrazide
CID 83386286
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
(1-benzylpyrazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698614
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzylpyrazole-4-carboxylate
CID 46658882
1-benzyl-N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]pyrazole-4-carboxamide
CID 118777279
(5-methyl-2-oxooxolan-3-yl) 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 42887303
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791

Frequently Asked Questions

What is the IUPAC name of (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate?
The IUPAC name of (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate (CID 42895011) is (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate is O=C(OC1CCCCC1=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate?
The InChIKey is XSMBQWUCRKWEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-15-8-4-5-9-16(15)22-17(21)14-10-18-19(12-14)11-13-6-2-1-3-7-13/h1-3,6-7,10,12,16H,4-5,8-9,11H2.
What are the key properties of (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate?
(2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxocyclohexyl) 1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 42895011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).