N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide

C20H18N6O3 — CID 136734247

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide
SMILESCc1c(NC(=O)c2nn(-c3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N6O3/c1-13-16(19(28)26(24(13)2)15-11-7-4-8-12-15)21-18(27)17-22-20(29)25(23-17)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,21,27)(H,22,23,29)
InChIKeyQPPGQHHBIKXYHR-UHFFFAOYSA-N
MW390.40 g/mol
LogP1.61
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide (PubChem CID 136734247) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide
PubChem CID136734247
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide
SMILESCc1c(NC(=O)c2nn(-c3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N6O3/c1-13-16(19(28)26(24(13)2)15-11-7-4-8-12-15)21-18(27)17-22-20(29)25(23-17)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,21,27)(H,22,23,29)
InChIKeyQPPGQHHBIKXYHR-UHFFFAOYSA-N
XLogP1.61
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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5-oxo-N,1-diphenyl-4H-1,2,4-triazole-3-carboxamide
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)but-2-enamide
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CID 31882555
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide (CID 136734247) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide is Cc1c(NC(=O)c2nn(-c3ccccc3)c(=O)[nH]2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is QPPGQHHBIKXYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-13-16(19(28)26(24(13)2)15-11-7-4-8-12-15)21-18(27)17-22-20(29)25(23-17)14-9-5-3-6-10-14/h3-12H,1-2H3,(H,21,27)(H,22,23,29).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-phenyl-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136734247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).