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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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).