(4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate

C19H22N2O3 — CID 10969445

IUPAC(4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OC2CCC(=O)CC2)cnn1-c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-13(2)18-17(12-20-21(18)14-6-4-3-5-7-14)19(23)24-16-10-8-15(22)9-11-16/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyLMMAXQMHDJZLCR-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.66
Rot. Bonds4

About (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate

(4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate (PubChem CID 10969445) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate
PubChem CID10969445
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate
SMILESCC(C)c1c(C(=O)OC2CCC(=O)CC2)cnn1-c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-13(2)18-17(12-20-21(18)14-6-4-3-5-7-14)19(23)24-16-10-8-15(22)9-11-16/h3-7,12-13,16H,8-11H2,1-2H3
InChIKeyLMMAXQMHDJZLCR-UHFFFAOYSA-N
XLogP3.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-oxocyclohexyl) 1-phenyl-5-(2-phenylethyl)pyrazole-4-carboxylate
CID 10960070
N,N-diethyl-1-phenyl-5-propan-2-ylpyrazole-4-carboxamide
CID 11403408
(4-oxocyclohexyl) 2-ethylbenzoate
CID 174637503
5-(dimethoxymethyl)-1-phenylpyrazole-4-carboxylic acid
CID 97046748
(4-oxocycloheptyl) benzoate
CID 24971560
N-(1-phenyl-5-propan-2-ylpyrazol-4-yl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxamide
CID 138002718
1-(3-methoxycarbonylphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 82361289
benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
CID 11013987
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
1-phenyl-5-propan-2-ylpyrazol-4-amine
CID 66424131
(4-oxocyclohexyl) N-phenylcarbamate
CID 5238930
N-[1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperidin-4-yl]benzamide
CID 46576774

Frequently Asked Questions

What is the IUPAC name of (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate (CID 10969445) is (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate is CC(C)c1c(C(=O)OC2CCC(=O)CC2)cnn1-c1ccccc1.
What is the InChIKey of (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is LMMAXQMHDJZLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13(2)18-17(12-20-21(18)14-6-4-3-5-7-14)19(23)24-16-10-8-15(22)9-11-16/h3-7,12-13,16H,8-11H2,1-2H3.
What are the key properties of (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate?
(4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxocyclohexyl) 1-phenyl-5-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 10969445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).