2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline

C21H22F2N4O2 — CID 71110760

IUPAC2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C21H22F2N4O2/c1-21(2,3)18-12-26(4)25-20(18)17-10-16(27(28)29)5-6-19(17)24-11-13-7-14(22)9-15(23)8-13/h5-10,12,24H,11H2,1-4H3
InChIKeyREJYWPJBVSQDEO-UHFFFAOYSA-N
MW400.43 g/mol
LogP5.18
Rot. Bonds5

About 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline

2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline (PubChem CID 71110760) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline
PubChem CID71110760
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline
SMILESCn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C21H22F2N4O2/c1-21(2,3)18-12-26(4)25-20(18)17-10-16(27(28)29)5-6-19(17)24-11-13-7-14(22)9-15(23)8-13/h5-10,12,24H,11H2,1-4H3
InChIKeyREJYWPJBVSQDEO-UHFFFAOYSA-N
XLogP5.18
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 55.18
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'}

Analyze 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline 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 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline (CID 71110760) is 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline is Cn1cc(C(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline?
The InChIKey is REJYWPJBVSQDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-21(2,3)18-12-26(4)25-20(18)17-10-16(27(28)29)5-6-19(17)24-11-13-7-14(22)9-15(23)8-13/h5-10,12,24H,11H2,1-4H3.
What are the key properties of 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline?
2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline has a molecular weight of 400.43 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(3,5-difluorophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 71110760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).