1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine

C16H11F3N4O2 — CID 3746802

IUPAC1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESNc1c(-c2cccc(C(F)(F)F)c2)cnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-4-1-3-10(7-11)14-9-21-22(15(14)20)12-5-2-6-13(8-12)23(24)25/h1-9H,20H2
InChIKeySNYRWFKLEFTEER-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.05
Rot. Bonds3

About 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine

1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine (PubChem CID 3746802) has the molecular formula C16H11F3N4O2 and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
PubChem CID3746802
Molecular FormulaC16H11F3N4O2
Molecular Weight348.28 g/mol
Exact Mass348.08
IUPAC Name1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
SMILESNc1c(-c2cccc(C(F)(F)F)c2)cnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H11F3N4O2/c17-16(18,19)11-4-1-3-10(7-11)14-9-21-22(15(14)20)12-5-2-6-13(8-12)23(24)25/h1-9H,20H2
InChIKeySNYRWFKLEFTEER-UHFFFAOYSA-N
XLogP4.05
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.05
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'}

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Related Compounds

1-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 4593193
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
1-(3-nitrophenyl)-5-phenyl-3-(trifluoromethyl)pyrazole
CID 23069975
4-(2H-tetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 2806178
4-(aminomethyl)-1-[3-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 115069398
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
3-(4-methylphenyl)-1-(3-nitrophenyl)-7-(trifluoromethyl)pyrazolo[4,3-c]quinoline
CID 46251422
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-(3-nitrophenyl)-3-(4-nitrophenyl)-1-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene
CID 141092980
3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 117103260
4-[3-(3-nitrophenyl)triazol-4-yl]aniline
CID 21236444

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
The IUPAC name of 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine (CID 3746802) is 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
The canonical SMILES for 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine is Nc1c(-c2cccc(C(F)(F)F)c2)cnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
The InChIKey is SNYRWFKLEFTEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O2/c17-16(18,19)11-4-1-3-10(7-11)14-9-21-22(15(14)20)12-5-2-6-13(8-12)23(24)25/h1-9H,20H2.
What are the key properties of 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine?
1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine has a molecular weight of 348.28 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 3746802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).