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

C25H34N4O3 — CID 3847441

IUPAC4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1CCCO
InChIInChI=1S/C25H34N4O3/c1-5-6-8-14-20-23(21(24(26)31)18(3)28(20)15-11-16-30)22-17(2)27(4)29(25(22)32)19-12-9-7-10-13-19/h7,9-10,12-13,30H,5-6,8,11,14-16H2,1-4H3,(H2,26,31)
InChIKeyLJGWUYXSPRAZGW-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.48
Rot. Bonds10

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

4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide (PubChem CID 3847441) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
PubChem CID3847441
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
SMILESCCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1CCCO
InChIInChI=1S/C25H34N4O3/c1-5-6-8-14-20-23(21(24(26)31)18(3)28(20)15-11-16-30)22-17(2)27(4)29(25(22)32)19-12-9-7-10-13-19/h7,9-10,12-13,30H,5-6,8,11,14-16H2,1-4H3,(H2,26,31)
InChIKeyLJGWUYXSPRAZGW-UHFFFAOYSA-N
XLogP3.48
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3699570
4-(2-chlorophenyl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide
CID 3857314
1-(3-hydroxypropyl)-2-methyl-4-(2-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 4678428
1-(3-hydroxypropyl)-2-methyl-4-(4-methylphenyl)-5-pentylpyrrole-3-carboxamide
CID 3794616
5-butyl-2-methyl-4-phenyl-1-undecylpyrrole-3-carboxamide
CID 3864834
1-(cyclohexylmethyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3755756
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrole-3-carboxamide
CID 3842976
1-cyclopropyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3702124
2-methyl-5-pentyl-4-phenyl-1-(2-phenylethyl)pyrrole-3-carboxamide
CID 3815467
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-butyl-2-methyl-4-(4-phenylphenyl)-5-propylpyrrole-3-carboxamide
CID 3744481
1-[2-(4-hydroxyphenyl)ethyl]-2-methyl-5-pentyl-4-phenylpyrrole-3-carboxamide
CID 3842962

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide (CID 3847441) is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide.
What is the SMILES notation for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The canonical SMILES for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide is CCCCCc1c(-c2c(C)n(C)n(-c3ccccc3)c2=O)c(C(N)=O)c(C)n1CCCO.
What is the InChIKey of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
The InChIKey is LJGWUYXSPRAZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-5-6-8-14-20-23(21(24(26)31)18(3)28(20)15-11-16-30)22-17(2)27(4)29(25(22)32)19-12-9-7-10-13-19/h7,9-10,12-13,30H,5-6,8,11,14-16H2,1-4H3,(H2,26,31).
What are the key properties of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide?
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-(3-hydroxypropyl)-2-methyl-5-pentylpyrrole-3-carboxamide is sourced from PubChem (CID 3847441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).