N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide

C18H12ClF3N4O3 — CID 46188756

IUPACN-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H12ClF3N4O3/c1-10-8-16(18(20,21)22)25(24-10)14-7-6-11(9-15(14)26(28)29)17(27)23-13-5-3-2-4-12(13)19/h2-9H,1H3,(H,23,27)
InChIKeyFPJPBYPNQXTGLR-UHFFFAOYSA-N
MW424.77 g/mol
LogP5.01
Rot. Bonds4

About N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide

N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide (PubChem CID 46188756) has the molecular formula C18H12ClF3N4O3 and a molecular weight of 424.77 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide
PubChem CID46188756
Molecular FormulaC18H12ClF3N4O3
Molecular Weight424.77 g/mol
Exact Mass424.06
IUPAC NameN-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide
SMILESCc1cc(C(F)(F)F)n(-c2ccc(C(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C18H12ClF3N4O3/c1-10-8-16(18(20,21)22)25(24-10)14-7-6-11(9-15(14)26(28)29)17(27)23-13-5-3-2-4-12(13)19/h2-9H,1H3,(H,23,27)
InChIKeyFPJPBYPNQXTGLR-UHFFFAOYSA-N
XLogP5.01
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 55.01
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

3-nitro-4-pyrrolidin-1-yl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3761996
4-(3,5-dimethylpyrazol-1-yl)-N-(4-methylphenyl)-3-nitrobenzamide
CID 58443624
3,4-dichloro-N-(2-chlorophenyl)-5-nitrobenzamide
CID 43215262
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
3-bromo-5-methyl-N-(2-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464104
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 5126115
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 43074055
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(2-methyl-3-nitrophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26796727

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide?
The IUPAC name of N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide (CID 46188756) is N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide is Cc1cc(C(F)(F)F)n(-c2ccc(C(=O)Nc3ccccc3Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide?
The InChIKey is FPJPBYPNQXTGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O3/c1-10-8-16(18(20,21)22)25(24-10)14-7-6-11(9-15(14)26(28)29)17(27)23-13-5-3-2-4-12(13)19/h2-9H,1H3,(H,23,27).
What are the key properties of N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide?
N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide has a molecular weight of 424.77 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzamide is sourced from PubChem (CID 46188756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).