6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

C19H20N3O4- — CID 3548398

IUPAC6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1c(NC(=O)C2CC=CCC2C(=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H21N3O4/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/h3-9,14-15H,10-11H2,1-2H3,(H,20,23)(H,25,26)/p-1
InChIKeyIWIWANMQKMYTEU-UHFFFAOYSA-M
MW354.39 g/mol
LogP0.76
Rot. Bonds4

About 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate

6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 3548398) has the molecular formula C19H20N3O4- and a molecular weight of 354.39 g/mol. Its IUPAC name is 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID3548398
Molecular FormulaC19H20N3O4-
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCc1c(NC(=O)C2CC=CCC2C(=O)[O-])c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H21N3O4/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/h3-9,14-15H,10-11H2,1-2H3,(H,20,23)(H,25,26)/p-1
InChIKeyIWIWANMQKMYTEU-UHFFFAOYSA-M
XLogP0.76
TPSA96.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2S)-2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1008555
(1S,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18558035
(1S,2S,3S,4R)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922596
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
(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)-2-oxopiperidine-3-carboxamide
CID 664928
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7109013
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,1-dioxothiolane-3-carboxamide
CID 18089284
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24592354
(2S,4S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylpiperidine-4-carboxamide
CID 120615912

Frequently Asked Questions

What is the IUPAC name of 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 3548398) is 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is Cc1c(NC(=O)C2CC=CCC2C(=O)[O-])c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is IWIWANMQKMYTEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21N3O4/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/h3-9,14-15H,10-11H2,1-2H3,(H,20,23)(H,25,26)/p-1.
What are the key properties of 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate?
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).