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

C10H14N6O2 — CID 37116150

IUPACN,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine
SMILESCN(Cc1cnn(C)c1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H14N6O2/c1-13(5-8-4-12-15(3)6-8)10-9(16(17)18)11-7-14(10)2/h4,6-7H,5H2,1-3H3
InChIKeyGKTQPINAYYZQAQ-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.70
Rot. Bonds4

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

N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 37116150) has the molecular formula C10H14N6O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound NameN,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID37116150
Molecular FormulaC10H14N6O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC NameN,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine
SMILESCN(Cc1cnn(C)c1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H14N6O2/c1-13(5-8-4-12-15(3)6-8)10-9(16(17)18)11-7-14(10)2/h4,6-7H,5H2,1-3H3
InChIKeyGKTQPINAYYZQAQ-UHFFFAOYSA-N
XLogP0.70
TPSA82.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.70
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'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine (CID 37116150) is N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine is CN(Cc1cnn(C)c1)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is GKTQPINAYYZQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6O2/c1-13(5-8-4-12-15(3)6-8)10-9(16(17)18)11-7-14(10)2/h4,6-7H,5H2,1-3H3.
What are the key properties of N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine?
N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 250.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 37116150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).