5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

C19H15F3N4O3 — CID 155549273

IUPAC5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15F3N4O3/c1-12-17(11-24-25(12)15-5-7-16(8-6-15)26(28)29)18(27)23-10-13-3-2-4-14(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyXFLDVCIWKYCAMR-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.04
Rot. Bonds5

About 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide

5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 155549273) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID155549273
Molecular FormulaC19H15F3N4O3
Molecular Weight404.35 g/mol
Exact Mass404.11
IUPAC Name5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H15F3N4O3/c1-12-17(11-24-25(12)15-5-7-16(8-6-15)26(28)29)18(27)23-10-13-3-2-4-14(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27)
InChIKeyXFLDVCIWKYCAMR-UHFFFAOYSA-N
XLogP4.04
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 155549273) is 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is XFLDVCIWKYCAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c1-12-17(11-24-25(12)15-5-7-16(8-6-15)26(28)29)18(27)23-10-13-3-2-4-14(9-13)19(20,21)22/h2-9,11H,10H2,1H3,(H,23,27).
What are the key properties of 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide?
5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 404.35 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 155549273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).