N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

C12H18N6O2 — CID 36745824

IUPACN-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCc1nn(CN(C)Cc2cnn(C)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-9-12(18(19)20)10(2)17(14-9)8-15(3)6-11-5-13-16(4)7-11/h5,7H,6,8H2,1-4H3
InChIKeyZTIDBCYRHQUSNH-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.23
Rot. Bonds5

About N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine

N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (PubChem CID 36745824) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
PubChem CID36745824
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC NameN-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
SMILESCc1nn(CN(C)Cc2cnn(C)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N6O2/c1-9-12(18(19)20)10(2)17(14-9)8-15(3)6-11-5-13-16(4)7-11/h5,7H,6,8H2,1-4H3
InChIKeyZTIDBCYRHQUSNH-UHFFFAOYSA-N
XLogP1.23
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
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'}

Analyze N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine (CID 36745824) is N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is Cc1nn(CN(C)Cc2cnn(C)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
The InChIKey is ZTIDBCYRHQUSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O2/c1-9-12(18(19)20)10(2)17(14-9)8-15(3)6-11-5-13-16(4)7-11/h5,7H,6,8H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine?
N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine has a molecular weight of 278.32 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 36745824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).