1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide

C29H34N4O2 — CID 3699570

IUPAC1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C29H34N4O2/c1-5-6-9-18-24-27(25(28(30)34)21(3)32(24)19-22-14-10-7-11-15-22)26-20(2)31(4)33(29(26)35)23-16-12-8-13-17-23/h7-8,10-17H,5-6,9,18-19H2,1-4H3,(H2,30,34)
InChIKeyZIGPDYHAXCTUTJ-UHFFFAOYSA-N
MW470.62 g/mol
LogP5.14
Rot. Bonds9

About 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide

1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide (PubChem CID 3699570) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
PubChem CID3699570
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C29H34N4O2/c1-5-6-9-18-24-27(25(28(30)34)21(3)32(24)19-22-14-10-7-11-15-22)26-20(2)31(4)33(29(26)35)23-16-12-8-13-17-23/h7-8,10-17H,5-6,9,18-19H2,1-4H3,(H2,30,34)
InChIKeyZIGPDYHAXCTUTJ-UHFFFAOYSA-N
XLogP5.14
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3847441
methyl 3-[4-carbamoyl-1-[(3-chlorophenyl)methyl]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-methylpyrrol-2-yl]propanoate
CID 3529670
1-benzyl-2-methyl-5-pentyl-4-(4-phenylphenyl)pyrrole-3-carboxamide
CID 3690557
1-(cyclohexylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3755756
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
1-benzyl-5-butyl-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 3731786
1-cyclopropyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3702124
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
CID 3842976
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
1-benzyl-5-ethyl-2-methyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3797302
4-(2-chlorophenyl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3857314

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide (CID 3699570) is 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The InChIKey is ZIGPDYHAXCTUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-5-6-9-18-24-27(25(28(30)34)21(3)32(24)19-22-14-10-7-11-15-22)26-20(2)31(4)33(29(26)35)23-16-12-8-13-17-23/h7-8,10-17H,5-6,9,18-19H2,1-4H3,(H2,30,34).
What are the key properties of 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide?
1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide has a molecular weight of 470.62 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3699570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).