N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C12H13N9O3 — CID 19265782

IUPACN-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1c(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)cnn1C
InChIInChI=1S/C12H13N9O3/c1-8-10(5-14-18(8)2)15-11(22)9-3-4-19(16-9)7-20-6-13-12(17-20)21(23)24/h3-6H,7H2,1-2H3,(H,15,22)
InChIKeyNNJWPXHUWWUPCS-UHFFFAOYSA-N
MW331.30 g/mol
LogP0.18
Rot. Bonds5

About N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265782) has the molecular formula C12H13N9O3 and a molecular weight of 331.30 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19265782
Molecular FormulaC12H13N9O3
Molecular Weight331.30 g/mol
Exact Mass331.11
IUPAC NameN-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1c(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)cnn1C
InChIInChI=1S/C12H13N9O3/c1-8-10(5-14-18(8)2)15-11(22)9-3-4-19(16-9)7-20-6-13-12(17-20)21(23)24/h3-6H,7H2,1-2H3,(H,15,22)
InChIKeyNNJWPXHUWWUPCS-UHFFFAOYSA-N
XLogP0.18
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265782) is N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1c(NC(=O)c2ccn(Cn3cnc([N+](=O)[O-])n3)n2)cnn1C.
What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is NNJWPXHUWWUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N9O3/c1-8-10(5-14-18(8)2)15-11(22)9-3-4-19(16-9)7-20-6-13-12(17-20)21(23)24/h3-6H,7H2,1-2H3,(H,15,22).
What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 331.30 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-4-yl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).