1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide

C23H28F2N4O — CID 50907706

IUPAC1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C23H28F2N4O/c1-5-6-7-8-13-26-22(30)21-17(4)23(28-15(2)9-10-16(28)3)29(27-21)20-12-11-18(24)14-19(20)25/h9-12,14H,5-8,13H2,1-4H3,(H,26,30)
InChIKeyUXFOBTSZLFVGIK-UHFFFAOYSA-N
MW414.50 g/mol
LogP5.18
Rot. Bonds8

About 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide

1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide (PubChem CID 50907706) has the molecular formula C23H28F2N4O and a molecular weight of 414.50 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide
PubChem CID50907706
Molecular FormulaC23H28F2N4O
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C
InChIInChI=1S/C23H28F2N4O/c1-5-6-7-8-13-26-22(30)21-17(4)23(28-15(2)9-10-16(28)3)29(27-21)20-12-11-18(24)14-19(20)25/h9-12,14H,5-8,13H2,1-4H3,(H,26,30)
InChIKeyUXFOBTSZLFVGIK-UHFFFAOYSA-N
XLogP5.18
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.18
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-(4-chlorophenyl)-N-(cyclohexylmethyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768461
N-cyclohexyl-1-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768470
N-cyclohexyl-1-(3,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768476
N-cyclohexyl-1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 24768480
N-[(3,4-dichlorophenyl)methyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768482
N-cyclohexyl-1-(2,4-difluorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 24768483
N-cyclohexyl-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1-(2,4,6-trichlorophenyl)-1H-pyrazole-3-carboxamide
CID 24768487
N-Cyclopentyl-1-(3,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 45482275
N-Cycloheptyl-1-(3,4-dichlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxamide
CID 45482276
N-Cyclopentyl-1-(2,4-difluorophenyl)-4-methyl-5-(1Hpyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482293
N-Cycloheptyl-1-(2,4-difluorophenyl)-4-methyl-5-(1Hpyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482298
1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-heptyl-4-methylpyrazole-3-carboxamide
CID 50907708

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide (CID 50907706) is 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide is CCCCCCNC(=O)c1nn(-c2ccc(F)cc2F)c(-n2c(C)ccc2C)c1C.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide?
The InChIKey is UXFOBTSZLFVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N4O/c1-5-6-7-8-13-26-22(30)21-17(4)23(28-15(2)9-10-16(28)3)29(27-21)20-12-11-18(24)14-19(20)25/h9-12,14H,5-8,13H2,1-4H3,(H,26,30).
What are the key properties of 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide has a molecular weight of 414.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-N-hexyl-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 50907706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).