N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide

C29H30N4O4 — CID 38257122

IUPACN-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C29H30N4O4/c1-29(2,3)31-27(34)19-11-14-21(15-12-19)30-28(35)26-23(18-33(32-26)22-9-7-6-8-10-22)20-13-16-24(36-4)25(17-20)37-5/h6-18H,1-5H3,(H,30,35)(H,31,34)
InChIKeyLGFRUKXETWTKQW-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.34
Rot. Bonds7

About N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide

N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 38257122) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
PubChem CID38257122
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC NameN-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C29H30N4O4/c1-29(2,3)31-27(34)19-11-14-21(15-12-19)30-28(35)26-23(18-33(32-26)22-9-7-6-8-10-22)20-13-16-24(36-4)25(17-20)37-5/h6-18H,1-5H3,(H,30,35)(H,31,34)
InChIKeyLGFRUKXETWTKQW-UHFFFAOYSA-N
XLogP5.34
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide
CID 25398478
4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylic acid
CID 1478012
4-(3,4-dimethoxyphenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]-1-phenylpyrazole-3-carboxamide
CID 55968914
[2-(4-acetamidophenyl)-2-oxoethyl] 4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxylate
CID 46695631
4-(3,4-dimethoxyphenyl)-1-phenyl-N-[1-[4-(propanoylamino)phenyl]ethyl]pyrazole-3-carboxamide
CID 46441310
4-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 16594232
4-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylpyrazole-3-carboxamide
CID 24597432
N-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29195602
4-(3,4-dimethoxyphenyl)-N-[1-(2-fluorophenyl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 24594799
4-(3,4-dimethoxyphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55499348
4-(3,4-dimethoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 55495112
4-(3,4-dimethoxyphenyl)-N-(2-methyl-2-morpholin-4-ylbutyl)-1-phenylpyrazole-3-carboxamide
CID 46433840

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide (CID 38257122) is N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide is COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1OC.
What is the InChIKey of N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is LGFRUKXETWTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-29(2,3)31-27(34)19-11-14-21(15-12-19)30-28(35)26-23(18-33(32-26)22-9-7-6-8-10-22)20-13-16-24(36-4)25(17-20)37-5/h6-18H,1-5H3,(H,30,35)(H,31,34).
What are the key properties of N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide?
N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylcarbamoyl)phenyl]-4-(3,4-dimethoxyphenyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 38257122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).