methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate

C27H21N3O4 — CID 142767099

IUPACmethyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(=O)C=Cc1ccccc1
InChIInChI=1S/C27H21N3O4/c1-34-27(33)24-23(22(31)18-17-19-11-5-2-6-12-19)25(26(32)28-20-13-7-3-8-14-20)30(29-24)21-15-9-4-10-16-21/h2-18H,1H3,(H,28,32)
InChIKeyUXAKLZYAXDUYHE-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.81
Rot. Bonds7

About methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate

methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate (PubChem CID 142767099) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate
PubChem CID142767099
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Namemethyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(=O)C=Cc1ccccc1
InChIInChI=1S/C27H21N3O4/c1-34-27(33)24-23(22(31)18-17-19-11-5-2-6-12-19)25(26(32)28-20-13-7-3-8-14-20)30(29-24)21-15-9-4-10-16-21/h2-18H,1H3,(H,28,32)
InChIKeyUXAKLZYAXDUYHE-UHFFFAOYSA-N
XLogP4.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
CID 52753953
N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
5-amino-3-N,1-diphenylpyrazole-3,4-dicarboxamide
CID 163894427
methyl 4,5-dimethyl-2-phenylpyrazole-3-carboxylate
CID 56693895
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
5-methoxycarbonyl-3-[(E)-2-phenylethenyl]imidazole-4-carboxylic acid
CID 5373361
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
5-ethyl-3-methyl-N,1-diphenylpyrazole-4-carboxamide
CID 163806603

Frequently Asked Questions

What is the IUPAC name of methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate (CID 142767099) is methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate?
The InChIKey is UXAKLZYAXDUYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-34-27(33)24-23(22(31)18-17-19-11-5-2-6-12-19)25(26(32)28-20-13-7-3-8-14-20)30(29-24)21-15-9-4-10-16-21/h2-18H,1H3,(H,28,32).
What are the key properties of methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate?
methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate is sourced from PubChem (CID 142767099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).