(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate

C17H13N3O3 — CID 86998341

IUPAC(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H13N3O3/c18-16(21)12-5-4-8-15(9-12)23-17(22)13-10-19-20(11-13)14-6-2-1-3-7-14/h1-11H,(H2,18,21)
InChIKeyWIVRSBQDWVGGGR-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.19
Rot. Bonds4

About (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate

(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate (PubChem CID 86998341) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate
PubChem CID86998341
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C17H13N3O3/c18-16(21)12-5-4-8-15(9-12)23-17(22)13-10-19-20(11-13)14-6-2-1-3-7-14/h1-11H,(H2,18,21)
InChIKeyWIVRSBQDWVGGGR-UHFFFAOYSA-N
XLogP2.19
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
CID 46546914
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880
1-(3-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 18613364
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
[1-(4-sulfamoylphenyl)pyrazol-4-yl] benzoate
CID 67646421
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
CID 75485194
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
(3-methylphenyl)-(1-phenylpyrazol-4-yl)methanone
CID 43340191
(3-ethylphenyl)-(1-phenylpyrazol-4-yl)methanone
CID 105120280
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18122694
N-(2-amino-2-oxoethoxy)-1-phenylpyrazole-4-carboxamide
CID 112550736
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate (CID 86998341) is (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate is NC(=O)c1cccc(OC(=O)c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate?
The InChIKey is WIVRSBQDWVGGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-16(21)12-5-4-8-15(9-12)23-17(22)13-10-19-20(11-13)14-6-2-1-3-7-14/h1-11H,(H2,18,21).
What are the key properties of (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate?
(3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 86998341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).