(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate

C13H18N2O3 — CID 146084972

IUPAC(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)C2CCCCC2)n[nH]1
InChIInChI=1S/C13H18N2O3/c1-9-7-11(15-14-9)13(17)18-8-12(16)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3,(H,14,15)
InChIKeyXDLYPRYKGLHMPR-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.02
Rot. Bonds4

About (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate

(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 146084972) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate
PubChem CID146084972
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)C2CCCCC2)n[nH]1
InChIInChI=1S/C13H18N2O3/c1-9-7-11(15-14-9)13(17)18-8-12(16)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3,(H,14,15)
InChIKeyXDLYPRYKGLHMPR-UHFFFAOYSA-N
XLogP2.02
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetylene;ethyl 5-methyl-1H-pyrazole-3-carboxylate
CID 164570952
N-(5-methyl-1H-pyrazol-3-yl)cyclooctanecarboxamide
CID 65022914
5-cyclopentyl-1H-pyrazole-3-carboxylic acid;ethyl 5-cyclopentyl-1H-pyrazole-3-carboxylate
CID 162018519
(2-cyclohexyl-2-oxoethyl) 1-methyl-2-oxopyridine-4-carboxylate
CID 55995595
(2-oxo-2-piperidin-1-ylethyl) 5-cyclopropyl-1H-pyrazole-3-carboxylate
CID 55569703
N-cyclobutyl-5-methyl-1H-pyrazole-3-carboxamide
CID 126857183
N-(1-amino-2-cyclopropylpropan-2-yl)-5-methyl-1H-pyrazole-3-carboxamide
CID 81486871
2-cyclohexyloxy-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47289841
N-methoxy-5-methyl-1H-pyrazole-3-carboxamide
CID 126988470
1-cyclohexyl-2-(3,4-dimethylphenoxy)ethanone
CID 115582250
1-cyclohexyl-2-(3,5-dimethoxyphenoxy)ethanone
CID 115582293
5-methyl-1H-pyrazole-3-carbonyl bromide
CID 167084964

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate (CID 146084972) is (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate is Cc1cc(C(=O)OCC(=O)C2CCCCC2)n[nH]1.
What is the InChIKey of (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is XDLYPRYKGLHMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-7-11(15-14-9)13(17)18-8-12(16)10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3,(H,14,15).
What are the key properties of (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate?
(2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-oxoethyl) 5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 146084972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).