1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide

C14H13N7O3 — CID 71919927

IUPAC1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)cnn1C
InChIInChI=1S/C14H13N7O3/c1-8-11(7-15-20(8)2)13(22)17-14-16-12(18-19-14)9-4-3-5-10(6-9)21(23)24/h3-7H,1-2H3,(H2,16,17,18,19,22)
InChIKeyXONBYZYAVZSDQE-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.67
Rot. Bonds4

About 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide

1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide (PubChem CID 71919927) has the molecular formula C14H13N7O3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
PubChem CID71919927
Molecular FormulaC14H13N7O3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)Nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)cnn1C
InChIInChI=1S/C14H13N7O3/c1-8-11(7-15-20(8)2)13(22)17-14-16-12(18-19-14)9-4-3-5-10(6-9)21(23)24/h3-7H,1-2H3,(H2,16,17,18,19,22)
InChIKeyXONBYZYAVZSDQE-UHFFFAOYSA-N
XLogP1.67
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxy-4-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474180
2-chloro-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-nitrobenzamide
CID 9246363
3-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclobutane-1-carboxamide
CID 167989713
trans-(1S,2S)-2-(3-fluorophenyl)-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
CID 167869470
N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]-2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 167980068
2-benzyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide
CID 167784360
2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide
CID 107191806
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474042
N-(4-ethyl-3-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 86925257
5-chloro-1,3-dimethyl-N-(5-phenyl-1H-1,2,4-triazol-3-yl)pyrazole-4-carboxamide
CID 11809256
1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide (CID 71919927) is 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide is Cc1c(C(=O)Nc2n[nH]c(-c3cccc([N+](=O)[O-])c3)n2)cnn1C.
What is the InChIKey of 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The InChIKey is XONBYZYAVZSDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O3/c1-8-11(7-15-20(8)2)13(22)17-14-16-12(18-19-14)9-4-3-5-10(6-9)21(23)24/h3-7H,1-2H3,(H2,16,17,18,19,22).
What are the key properties of 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide has a molecular weight of 327.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-N-[5-(3-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 71919927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).