1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine

C17H13F3N4O2 — CID 1100367

IUPAC1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)13-2-1-3-15(10-13)23-9-8-16(22-23)21-11-12-4-6-14(7-5-12)24(25)26/h1-7,10-11H,8-9H2/b21-11+
InChIKeySHPDTHKSKNTZHB-SRZZPIQSSA-N
MW362.31 g/mol
LogP4.26
Rot. Bonds3

About 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine

1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (PubChem CID 1100367) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
PubChem CID1100367
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)13-2-1-3-15(10-13)23-9-8-16(22-23)21-11-12-4-6-14(7-5-12)24(25)26/h1-7,10-11H,8-9H2/b21-11+
InChIKeySHPDTHKSKNTZHB-SRZZPIQSSA-N
XLogP4.26
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 622443
CID 622443
CID 96615
CID 96615
CID 3924504
CID 3924504
CID 748141
CID 748141
CID 748142
CID 748142
CID 9584771
CID 9584771
CID 2314134
CID 2314134
CID 9630396
CID 9630396
CID 3721324
CID 3721324
CID 622441
CID 622441
CID 9589798
CID 9589798
CID 72193389
CID 72193389

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The IUPAC name of 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine (CID 1100367) is 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The canonical SMILES for 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is O=[N+]([O-])c1ccc(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
The InChIKey is SHPDTHKSKNTZHB-SRZZPIQSSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)13-2-1-3-15(10-13)23-9-8-16(22-23)21-11-12-4-6-14(7-5-12)24(25)26/h1-7,10-11H,8-9H2/b21-11+.
What are the key properties of 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine?
1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine has a molecular weight of 362.31 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-[2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]methanimine is sourced from PubChem (CID 1100367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).