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

C13H15N9O3 — CID 19265750

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C13H15N9O3/c1-9-10(6-19(2)16-9)5-14-12(23)11-3-4-20(17-11)8-21-7-15-13(18-21)22(24)25/h3-4,6-7H,5,8H2,1-2H3,(H,14,23)
InChIKeyDHRLVVXWWUQGML-UHFFFAOYSA-N
MW345.32 g/mol
LogP-0.14
Rot. Bonds6

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265750) has the molecular formula C13H15N9O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19265750
Molecular FormulaC13H15N9O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C13H15N9O3/c1-9-10(6-19(2)16-9)5-14-12(23)11-3-4-20(17-11)8-21-7-15-13(18-21)22(24)25/h3-4,6-7H,5,8H2,1-2H3,(H,14,23)
InChIKeyDHRLVVXWWUQGML-UHFFFAOYSA-N
XLogP-0.14
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 5-0.14
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-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265750) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is Cc1nn(C)cc1CNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is DHRLVVXWWUQGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9O3/c1-9-10(6-19(2)16-9)5-14-12(23)11-3-4-20(17-11)8-21-7-15-13(18-21)22(24)25/h3-4,6-7H,5,8H2,1-2H3,(H,14,23).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 345.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).