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

C26H21FN6O — CID 55813354

IUPAC3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(-n3cncn3)c(F)c2)c(C)c1
InChIInChI=1S/C26H21FN6O/c1-17-8-10-21(18(2)12-17)25-22(14-32(31-25)20-6-4-3-5-7-20)26(34)30-19-9-11-24(23(27)13-19)33-16-28-15-29-33/h3-16H,1-2H3,(H,30,34)
InChIKeyLNMPNWRROOSGBY-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.13
Rot. Bonds5

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

3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 55813354) has the molecular formula C26H21FN6O and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID55813354
Molecular FormulaC26H21FN6O
Molecular Weight452.49 g/mol
Exact Mass452.18
IUPAC Name3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(-n3cncn3)c(F)c2)c(C)c1
InChIInChI=1S/C26H21FN6O/c1-17-8-10-21(18(2)12-17)25-22(14-32(31-25)20-6-4-3-5-7-20)26(34)30-19-9-11-24(23(27)13-19)33-16-28-15-29-33/h3-16H,1-2H3,(H,30,34)
InChIKeyLNMPNWRROOSGBY-UHFFFAOYSA-N
XLogP5.13
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylphenyl)-N-[3-(methylcarbamoyl)phenyl]-1-phenylpyrazole-4-carboxamide
CID 112767352
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
1-(2,5-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-5-methylpyrazole-4-carboxamide
CID 99590027
3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55619283
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176
3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51118381
3-(2,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-4-carboxamide
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3-(2,4-dimethylphenyl)-N'-(furan-2-carbonyl)-1-phenylpyrazole-4-carbohydrazide
CID 9366857
N-(3-fluoro-4-morpholin-4-ylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 56500113
3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide (CID 55813354) is 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(-n3cncn3)c(F)c2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is LNMPNWRROOSGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O/c1-17-8-10-21(18(2)12-17)25-22(14-32(31-25)20-6-4-3-5-7-20)26(34)30-19-9-11-24(23(27)13-19)33-16-28-15-29-33/h3-16H,1-2H3,(H,30,34).
What are the key properties of 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide?
3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 55813354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).