1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine

C18H18N4O3 — CID 71883178

IUPAC1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccccc2Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-13-17(22(23)24)18(21(2)20-13)19-12-14-8-6-7-11-16(14)25-15-9-4-3-5-10-15/h3-11,19H,12H2,1-2H3
InChIKeyQVJYIKCZNCYURA-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.04
Rot. Bonds6

About 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine (PubChem CID 71883178) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
PubChem CID71883178
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
SMILESCc1nn(C)c(NCc2ccccc2Oc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O3/c1-13-17(22(23)24)18(21(2)20-13)19-12-14-8-6-7-11-16(14)25-15-9-4-3-5-10-15/h3-11,19H,12H2,1-2H3
InChIKeyQVJYIKCZNCYURA-UHFFFAOYSA-N
XLogP4.04
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine 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 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine (CID 71883178) is 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine is Cc1nn(C)c(NCc2ccccc2Oc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine?
The InChIKey is QVJYIKCZNCYURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-13-17(22(23)24)18(21(2)20-13)19-12-14-8-6-7-11-16(14)25-15-9-4-3-5-10-15/h3-11,19H,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine has a molecular weight of 338.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine is sourced from PubChem (CID 71883178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).