N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C21H26N4O — CID 4045506

IUPACN-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cccn2C)nn1-c1cc(C)ccc1C
InChIInChI=1S/C21H26N4O/c1-5-6-11-22-21(26)20-14-17(18-8-7-12-24(18)4)23-25(20)19-13-15(2)9-10-16(19)3/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,26)
InChIKeyFRQMZLIOFWOQGP-UHFFFAOYSA-N
MW350.47 g/mol
LogP4.02
Rot. Bonds6

About N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 4045506) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
PubChem CID4045506
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC NameN-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCCCCNC(=O)c1cc(-c2cccn2C)nn1-c1cc(C)ccc1C
InChIInChI=1S/C21H26N4O/c1-5-6-11-22-21(26)20-14-17(18-8-7-12-24(18)4)23-25(20)19-13-15(2)9-10-16(19)3/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,26)
InChIKeyFRQMZLIOFWOQGP-UHFFFAOYSA-N
XLogP4.02
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.02
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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Related Compounds

1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)-N-(3-morpholin-4-ylpropyl)pyrazole-5-carboxamide
CID 4297341
N-butyl-1-(2,5-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxamide
CID 4003285
N-butyl-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3993802
1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 3904100
[(4R)-4-[[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]amino]pentyl]-diethylazanium
CID 7286057
1-(3-chlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 4301084
1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)-N-pentylpyrazole-5-carboxamide
CID 3517534
1-(2,4-dimethylphenyl)-N-ethoxy-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4202277
ethyl 4-[1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 3904099
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 5029011
1-(3-methylphenyl)-3-(1-methylpyrrol-2-yl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4316534
N-[5-(diethylamino)pentan-2-yl]-1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3603848

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The IUPAC name of N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 4045506) is N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is CCCCNC(=O)c1cc(-c2cccn2C)nn1-c1cc(C)ccc1C.
What is the InChIKey of N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The InChIKey is FRQMZLIOFWOQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-5-6-11-22-21(26)20-14-17(18-8-7-12-24(18)4)23-25(20)19-13-15(2)9-10-16(19)3/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,26).
What are the key properties of N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 350.47 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(2,5-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 4045506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).