1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile

C10H11N7O2 — CID 66028433

IUPAC1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile
SMILESCCCn1nc(C)c([N+](=O)[O-])c1-n1cnc(C#N)n1
InChIInChI=1S/C10H11N7O2/c1-3-4-15-10(9(17(18)19)7(2)13-15)16-6-12-8(5-11)14-16/h6H,3-4H2,1-2H3
InChIKeyRPMUMOUHULKSKH-UHFFFAOYSA-N
MW261.25 g/mol
LogP0.96
Rot. Bonds4

About 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile

1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile (PubChem CID 66028433) has the molecular formula C10H11N7O2 and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile
PubChem CID66028433
Molecular FormulaC10H11N7O2
Molecular Weight261.25 g/mol
Exact Mass261.10
IUPAC Name1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile
SMILESCCCn1nc(C)c([N+](=O)[O-])c1-n1cnc(C#N)n1
InChIInChI=1S/C10H11N7O2/c1-3-4-15-10(9(17(18)19)7(2)13-15)16-6-12-8(5-11)14-16/h6H,3-4H2,1-2H3
InChIKeyRPMUMOUHULKSKH-UHFFFAOYSA-N
XLogP0.96
TPSA115.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)imidazole-4-carboxylic acid
CID 66029582
1-[1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66028595
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
CID 66012520
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
4-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)azepan-4-ol
CID 107407478
3-methyl-1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)piperidin-4-ol
CID 114680906
1-ethyl-3-methyl-5-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 66013271
1-(3-fluoro-5-methoxy-2-nitrophenyl)-1,2,4-triazole-3-carbonitrile
CID 133426465
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
2-methyl-6-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxymethyl]morpholine
CID 102635252
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile (CID 66028433) is 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile is CCCn1nc(C)c([N+](=O)[O-])c1-n1cnc(C#N)n1.
What is the InChIKey of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is RPMUMOUHULKSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O2/c1-3-4-15-10(9(17(18)19)7(2)13-15)16-6-12-8(5-11)14-16/h6H,3-4H2,1-2H3.
What are the key properties of 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile?
1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 261.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitro-1-propylpyrazol-5-yl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 66028433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).