3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine

C9H12N6O2 — CID 47364359

IUPAC3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine
SMILESCn1cc(CNc2c([N+](=O)[O-])ncn2C)cn1
InChIInChI=1S/C9H12N6O2/c1-13-6-11-9(15(16)17)8(13)10-3-7-4-12-14(2)5-7/h4-6,10H,3H2,1-2H3
InChIKeyOITIWYYBNJEXLQ-UHFFFAOYSA-N
MW236.24 g/mol
LogP0.67
Rot. Bonds4

About 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine

3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 47364359) has the molecular formula C9H12N6O2 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID47364359
Molecular FormulaC9H12N6O2
Molecular Weight236.24 g/mol
Exact Mass236.10
IUPAC Name3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine
SMILESCn1cc(CNc2c([N+](=O)[O-])ncn2C)cn1
InChIInChI=1S/C9H12N6O2/c1-13-6-11-9(15(16)17)8(13)10-3-7-4-12-14(2)5-7/h4-6,10H,3H2,1-2H3
InChIKeyOITIWYYBNJEXLQ-UHFFFAOYSA-N
XLogP0.67
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 50.67
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine (CID 47364359) is 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine is Cn1cc(CNc2c([N+](=O)[O-])ncn2C)cn1.
What is the InChIKey of 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is OITIWYYBNJEXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2/c1-13-6-11-9(15(16)17)8(13)10-3-7-4-12-14(2)5-7/h4-6,10H,3H2,1-2H3.
What are the key properties of 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 236.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 47364359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).