2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide

C16H14ClF3N4O3 — CID 52942707

IUPAC2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C16H14ClF3N4O3/c1-8(13(25)15(27)22-11-6-7-24(2)23-11)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-8H,1-2H3,(H,21,26)(H,22,23,27)
InChIKeyWYSVOACQSLKOGO-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 52942707) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID52942707
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1
InChIInChI=1S/C16H14ClF3N4O3/c1-8(13(25)15(27)22-11-6-7-24(2)23-11)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-8H,1-2H3,(H,21,26)(H,22,23,27)
InChIKeyWYSVOACQSLKOGO-UHFFFAOYSA-N
XLogP2.42
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(1-methyl-1H-pyrazol-3-yl)benzamide
CID 16619202
2-chloro-N-(1-{1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide
CID 24817303
N-(4-(1H-pyrazol-3-ylamino)-3,4-dioxobutan-2-yl)-2-chloro-3-(trifluoromethyl)benzamide
CID 52941466
N-(1-(1H-pyrazol-3-ylamino)-1,2-dioxopentan-3-yl)-2-chloro-3-(trifluoromethyl)benzamide
CID 52941469
2-chloro-N-(4-(5-methyl-1H-pyrazol-3-ylamino)-3,4-dioxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52942699
1-(4-chloro-3-(trifluoromethyl)benzyl)-N-(1-methyl-1H-pyrazol-3-yl)-1H-pyrazole-4-carboxamide
CID 53324215
2,4-Dichloro-N-(1-methyl-1H-pyrazol-3-yl)benzamide
CID 4862736
2-chloro-N-[1-(1-ethyl-4-piperidinyl)-1H-pyrazol-5-yl]benzamide
CID 24793136
Trans-2-chloro-N-(4-((3(2-oxoimidazolidin-1-yl)-1H-pyrazol-1-yl)methyl)cyclohexyl)-5-(trifluoromethyl)benzamide
CID 44816141
2-chloro-N-[4-[[(1-methyl-4-phenylpyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317395
N-{1-[1-(2-chloro-4-fluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-methylbutanamide
CID 24790111
N-[2-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl]-2,2-dimethylpropanamide
CID 24790250

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide (CID 52942707) is 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide is CC(NC(=O)c1cccc(C(F)(F)F)c1Cl)C(=O)C(=O)Nc1ccn(C)n1.
What is the InChIKey of 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WYSVOACQSLKOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c1-8(13(25)15(27)22-11-6-7-24(2)23-11)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-8H,1-2H3,(H,21,26)(H,22,23,27).
What are the key properties of 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 402.76 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(1-methylpyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52942707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).