1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide

C21H19FN6O — CID 99590027

IUPAC1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(-n2ncc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c2C)c1
InChIInChI=1S/C21H19FN6O/c1-13-4-5-14(2)20(8-13)28-15(3)17(10-24-28)21(29)26-16-6-7-19(18(22)9-16)27-12-23-11-25-27/h4-12H,1-3H3,(H,26,29)
InChIKeyYSNIVVKSPKKXNM-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.77
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide

1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide (PubChem CID 99590027) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
PubChem CID99590027
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)c(-n2ncc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c2C)c1
InChIInChI=1S/C21H19FN6O/c1-13-4-5-14(2)20(8-13)28-15(3)17(10-24-28)21(29)26-16-6-7-19(18(22)9-16)27-12-23-11-25-27/h4-12H,1-3H3,(H,26,29)
InChIKeyYSNIVVKSPKKXNM-UHFFFAOYSA-N
XLogP3.77
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 55813354
1-(2-fluorophenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 60573932
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
1-(2-fluorophenyl)-5-methyl-N-(4-methylphenyl)pyrazole-4-carboxamide
CID 33398860
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-[(2R)-3-methylbutan-2-yl]urea
CID 94962183
1-(2,5-dimethylphenyl)-5-methyl-N-methylsulfonylpyrazole-4-carboxamide
CID 146154766
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 87008563
1-(4-bromophenyl)-5-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrazole-4-carboxamide
CID 37120145

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide (CID 99590027) is 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide is Cc1ccc(C)c(-n2ncc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is YSNIVVKSPKKXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-13-4-5-14(2)20(8-13)28-15(3)17(10-24-28)21(29)26-16-6-7-19(18(22)9-16)27-12-23-11-25-27/h4-12H,1-3H3,(H,26,29).
What are the key properties of 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide?
1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 99590027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).