3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole

C12H11F2N3O3 — CID 171630196

IUPAC3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(C(F)F)n2)cc1
InChIInChI=1S/C12H11F2N3O3/c1-20-9-4-2-8(3-5-9)6-16-7-10(17(18)19)11(15-16)12(13)14/h2-5,7,12H,6H2,1H3
InChIKeySWSRRMKZXZAEAD-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.79
Rot. Bonds5

About 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole

3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole (PubChem CID 171630196) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole
PubChem CID171630196
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole
SMILESCOc1ccc(Cn2cc([N+](=O)[O-])c(C(F)F)n2)cc1
InChIInChI=1S/C12H11F2N3O3/c1-20-9-4-2-8(3-5-9)6-16-7-10(17(18)19)11(15-16)12(13)14/h2-5,7,12H,6H2,1H3
InChIKeySWSRRMKZXZAEAD-UHFFFAOYSA-N
XLogP2.79
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
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'}

Analyze 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole 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 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole?
The IUPAC name of 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole (CID 171630196) is 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole is COc1ccc(Cn2cc([N+](=O)[O-])c(C(F)F)n2)cc1.
What is the InChIKey of 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole?
The InChIKey is SWSRRMKZXZAEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-20-9-4-2-8(3-5-9)6-16-7-10(17(18)19)11(15-16)12(13)14/h2-5,7,12H,6H2,1H3.
What are the key properties of 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole?
3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole has a molecular weight of 283.23 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 171630196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).