[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine

C11H12N4O2 — CID 54945175

IUPAC[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
SMILESCc1c(CN)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O2/c1-8-9(6-12)7-13-14(8)10-2-4-11(5-3-10)15(16)17/h2-5,7H,6,12H2,1H3
InChIKeyNVVXSUCNPRXOLW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.55
Rot. Bonds3

About [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine

[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine (PubChem CID 54945175) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
PubChem CID54945175
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine
SMILESCc1c(CN)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O2/c1-8-9(6-12)7-13-14(8)10-2-4-11(5-3-10)15(16)17/h2-5,7H,6,12H2,1H3
InChIKeyNVVXSUCNPRXOLW-UHFFFAOYSA-N
XLogP1.55
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine?
The IUPAC name of [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine (CID 54945175) is [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine.
What is the SMILES notation for [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine?
The canonical SMILES for [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine is Cc1c(CN)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine?
The InChIKey is NVVXSUCNPRXOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-8-9(6-12)7-13-14(8)10-2-4-11(5-3-10)15(16)17/h2-5,7H,6,12H2,1H3.
What are the key properties of [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine?
[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine has a molecular weight of 232.24 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]methanamine is sourced from PubChem (CID 54945175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).