3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide

C19H16FN7O2 — CID 174663253

IUPAC3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)nn1Cc1ccncc1
InChIInChI=1S/C19H16FN7O2/c20-15-3-1-13(2-4-15)11-27-19(29)25(12-23-27)17-9-16(18(21)28)26(24-17)10-14-5-7-22-8-6-14/h1-9,12H,10-11H2,(H2,21,28)
InChIKeyNFAGLALMGYCYPQ-UHFFFAOYSA-N
MW393.38 g/mol
LogP0.96
Rot. Bonds6

About 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide

3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide (PubChem CID 174663253) has the molecular formula C19H16FN7O2 and a molecular weight of 393.38 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
PubChem CID174663253
Molecular FormulaC19H16FN7O2
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC Name3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
SMILESNC(=O)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)nn1Cc1ccncc1
InChIInChI=1S/C19H16FN7O2/c20-15-3-1-13(2-4-15)11-27-19(29)25(12-23-27)17-9-16(18(21)28)26(24-17)10-14-5-7-22-8-6-14/h1-9,12H,10-11H2,(H2,21,28)
InChIKeyNFAGLALMGYCYPQ-UHFFFAOYSA-N
XLogP0.96
TPSA113.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-[4-[3-(1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 58247841
2,4-diethyl-5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]thiophene-3-carboxylic acid
CID 69095648
2-[1-[[4-(fluoromethyl)phenyl]methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 70961351
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 59481251
2-[4-[[4-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methyl]-2-methylphenoxy]-2-methylpropanoic acid
CID 171612660
1-(4-fluorophenyl)-3-pyridin-4-ylpropan-2-one
CID 62551750
5-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-3-methyl-N-(1,3-oxazol-2-ylmethyl)thiophene-2-carboxamide
CID 59481294
ethyl 1-[(4-fluorophenyl)methyl]tetrazole-5-carboxylate
CID 79318481
3-amino-6-fluoro-1-(pyridin-4-ylmethyl)-3H-indol-2-one
CID 43255112
1-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]propan-1-one
CID 174471128
2-[(4-fluorophenyl)methyl]-4-[4-methyl-5-(3-pyridin-2-ylpropanoyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-one
CID 58051049
N-[(3,4-dichlorophenyl)methyl]-2-[4-(5-fluoro-2-pyridinyl)-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 156798054

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide (CID 174663253) is 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide is NC(=O)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)nn1Cc1ccncc1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is NFAGLALMGYCYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2/c20-15-3-1-13(2-4-15)11-27-19(29)25(12-23-27)17-9-16(18(21)28)26(24-17)10-14-5-7-22-8-6-14/h1-9,12H,10-11H2,(H2,21,28).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide?
3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 393.38 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-1-(pyridin-4-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174663253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).