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

C13H15N9O3 — CID 19271612

IUPAC1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C13H15N9O3/c23-12(14-4-1-6-19-7-2-5-16-19)11-3-8-20(17-11)10-21-9-15-13(18-21)22(24)25/h2-3,5,7-9H,1,4,6,10H2,(H,14,23)
InChIKeyMVIBUFYQYGYQOS-UHFFFAOYSA-N
MW345.32 g/mol
LogP-0.09
Rot. Bonds8

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

1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide (PubChem CID 19271612) has the molecular formula C13H15N9O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
PubChem CID19271612
Molecular FormulaC13H15N9O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
SMILESO=C(NCCCn1cccn1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C13H15N9O3/c23-12(14-4-1-6-19-7-2-5-16-19)11-3-8-20(17-11)10-21-9-15-13(18-21)22(24)25/h2-3,5,7-9H,1,4,6,10H2,(H,14,23)
InChIKeyMVIBUFYQYGYQOS-UHFFFAOYSA-N
XLogP-0.09
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271498
N-hexyl-1-(pyrazol-1-ylmethyl)pyrazole-3-carboxamide
CID 19264482
N-[1-(1-ethylpyrazol-3-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271611
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271579
2-[3-(3-pyrazol-1-ylpropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19504324
1-[(2,4-dichlorophenoxy)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide
CID 19270392
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265769
ethyl 1-methyl-5-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-4-carboxylate
CID 19271571
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271624
2-[3-(2-pyrazol-1-ylethylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19623378
N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265731
N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 171131026

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide (CID 19271612) is 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide is O=C(NCCCn1cccn1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
The InChIKey is MVIBUFYQYGYQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N9O3/c23-12(14-4-1-6-19-7-2-5-16-19)11-3-8-20(17-11)10-21-9-15-13(18-21)22(24)25/h2-3,5,7-9H,1,4,6,10H2,(H,14,23).
What are the key properties of 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide?
1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide has a molecular weight of 345.32 g/mol, XLogP of -0.09, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-N-(3-pyrazol-1-ylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).