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

C19H16FN7O2 — CID 51355015

IUPAC3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIInChI=1S/C19H16FN7O2/c20-15-3-1-14(2-4-15)11-27-19(29)26(12-23-27)17-9-16(24-25-17)18(28)22-10-13-5-7-21-8-6-13/h1-9,12H,10-11H2,(H,22,28)(H,24,25)
InChIKeyVCZFXPQCLXHARP-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.27
Rot. Bonds6

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

3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide (PubChem CID 51355015) 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]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
PubChem CID51355015
Molecular FormulaC19H16FN7O2
Molecular Weight393.38 g/mol
Exact Mass393.13
IUPAC Name3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1ccncc1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1
InChIInChI=1S/C19H16FN7O2/c20-15-3-1-14(2-4-15)11-27-19(29)26(12-23-27)17-9-16(24-25-17)18(28)22-10-13-5-7-21-8-6-13/h1-9,12H,10-11H2,(H,22,28)(H,24,25)
InChIKeyVCZFXPQCLXHARP-UHFFFAOYSA-N
XLogP1.27
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide (CID 51355015) is 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide is O=C(NCc1ccncc1)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is VCZFXPQCLXHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2/c20-15-3-1-14(2-4-15)11-27-19(29)26(12-23-27)17-9-16(24-25-17)18(28)22-10-13-5-7-21-8-6-13/h1-9,12H,10-11H2,(H,22,28)(H,24,25).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide?
3-[1-[(4-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 393.38 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 51355015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).