cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

C19H23N3O4 — CID 1008555

IUPACcis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H23N3O4/c1-12-16(18(24)22(21(12)2)13-8-4-3-5-9-13)20-17(23)14-10-6-7-11-15(14)19(25)26/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H,20,23)(H,25,26)/t14-,15+/m0/s1
InChIKeyYVVUEYBDGLCBJZ-LSDHHAIUSA-N
MW357.41 g/mol
LogP2.31
Rot. Bonds4

About cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 1008555) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID1008555
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namecis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H23N3O4/c1-12-16(18(24)22(21(12)2)13-8-4-3-5-9-13)20-17(23)14-10-6-7-11-15(14)19(25)26/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H,20,23)(H,25,26)/t14-,15+/m0/s1
InChIKeyYVVUEYBDGLCBJZ-LSDHHAIUSA-N
XLogP2.31
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-2-carboxamide
CID 119669112
tert-butyl N-[(1S,2R)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cycloheptyl]carbamate
CID 96535204
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopiperidine-3-carboxamide
CID 664928
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 3548398
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-4-carboxamide
CID 119261452
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52990955
cyclohexyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844248
(2S,4S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylpiperidine-4-carboxamide
CID 120615912
(1R,2S,3S,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1279767
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089284
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8655486

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 1008555) is cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1c(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YVVUEYBDGLCBJZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-16(18(24)22(21(12)2)13-8-4-3-5-9-13)20-17(23)14-10-6-7-11-15(14)19(25)26/h3-5,8-9,14-15H,6-7,10-11H2,1-2H3,(H,20,23)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 1008555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).