N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

C21H24Cl2N4O — CID 50907494

IUPACN-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C21H24Cl2N4O/c1-5-6-11-24-20(28)19-15(4)21(26-13(2)7-8-14(26)3)27(25-19)18-10-9-16(22)12-17(18)23/h7-10,12H,5-6,11H2,1-4H3,(H,24,28)
InChIKeyBIYITNDKXCVEFF-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.42
Rot. Bonds6

About N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 50907494) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
PubChem CID50907494
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC NameN-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C21H24Cl2N4O/c1-5-6-11-24-20(28)19-15(4)21(26-13(2)7-8-14(26)3)27(25-19)18-10-9-16(22)12-17(18)23/h7-10,12H,5-6,11H2,1-4H3,(H,24,28)
InChIKeyBIYITNDKXCVEFF-UHFFFAOYSA-N
XLogP5.42
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (CID 50907494) is N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2c(C)ccc2C)c1C.
What is the InChIKey of N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is BIYITNDKXCVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-5-6-11-24-20(28)19-15(4)21(26-13(2)7-8-14(26)3)27(25-19)18-10-9-16(22)12-17(18)23/h7-10,12H,5-6,11H2,1-4H3,(H,24,28).
What are the key properties of N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 50907494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).