3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine

C12H12Cl2N4O2 — CID 2948397

IUPAC3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine
SMILESCN(C)c1c([N+](=O)[O-])c(C(Cl)Cl)nn1-c1ccccc1
InChIInChI=1S/C12H12Cl2N4O2/c1-16(2)12-10(18(19)20)9(11(13)14)15-17(12)8-6-4-3-5-7-8/h3-7,11H,1-2H3
InChIKeyDQMZPGLNDYAZLS-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.32
Rot. Bonds4

About 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine

3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine (PubChem CID 2948397) has the molecular formula C12H12Cl2N4O2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine.

Molecular Properties

Compound Name3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine
PubChem CID2948397
Molecular FormulaC12H12Cl2N4O2
Molecular Weight315.16 g/mol
Exact Mass314.03
IUPAC Name3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine
SMILESCN(C)c1c([N+](=O)[O-])c(C(Cl)Cl)nn1-c1ccccc1
InChIInChI=1S/C12H12Cl2N4O2/c1-16(2)12-10(18(19)20)9(11(13)14)15-17(12)8-6-4-3-5-7-8/h3-7,11H,1-2H3
InChIKeyDQMZPGLNDYAZLS-UHFFFAOYSA-N
XLogP3.32
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine?
The IUPAC name of 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine (CID 2948397) is 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine.
What is the SMILES notation for 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine?
The canonical SMILES for 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine is CN(C)c1c([N+](=O)[O-])c(C(Cl)Cl)nn1-c1ccccc1.
What is the InChIKey of 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine?
The InChIKey is DQMZPGLNDYAZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O2/c1-16(2)12-10(18(19)20)9(11(13)14)15-17(12)8-6-4-3-5-7-8/h3-7,11H,1-2H3.
What are the key properties of 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine?
3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine has a molecular weight of 315.16 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dichloromethyl)-N,N-dimethyl-4-nitro-1-phenylpyrazol-5-amine is sourced from PubChem (CID 2948397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).