N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C28H28N4O3 — CID 24685600

IUPACN-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28N4O3/c1-4-31(5-2)28(34)21-11-15-22(16-12-21)29-27(33)25-19-32(23-9-7-6-8-10-23)30-26(25)20-13-17-24(35-3)18-14-20/h6-19H,4-5H2,1-3H3,(H,29,33)
InChIKeyVRURTRYDBSUJSJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP5.28
Rot. Bonds8

About N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 24685600) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID24685600
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC NameN-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H28N4O3/c1-4-31(5-2)28(34)21-11-15-22(16-12-21)29-27(33)25-19-32(23-9-7-6-8-10-23)30-26(25)20-13-17-24(35-3)18-14-20/h6-19H,4-5H2,1-3H3,(H,29,33)
InChIKeyVRURTRYDBSUJSJ-UHFFFAOYSA-N
XLogP5.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 24685600) is N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is VRURTRYDBSUJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-4-31(5-2)28(34)21-11-15-22(16-12-21)29-27(33)25-19-32(23-9-7-6-8-10-23)30-26(25)20-13-17-24(35-3)18-14-20/h6-19H,4-5H2,1-3H3,(H,29,33).
What are the key properties of N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylcarbamoyl)phenyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 24685600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).