2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide

C16H14ClF3N4O3 — CID 52942699

IUPAC2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)C(=O)C(C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1
InChIInChI=1S/C16H14ClF3N4O3/c1-7-6-11(24-23-7)22-15(27)13(25)8(2)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-6,8H,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeyQFDQNQLUKYELKN-UHFFFAOYSA-N
MW402.76 g/mol
LogP2.72
Rot. Bonds5

About 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide

2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 52942699) has the molecular formula C16H14ClF3N4O3 and a molecular weight of 402.76 g/mol. Its IUPAC name is 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID52942699
Molecular FormulaC16H14ClF3N4O3
Molecular Weight402.76 g/mol
Exact Mass402.07
IUPAC Name2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)C(=O)C(C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1
InChIInChI=1S/C16H14ClF3N4O3/c1-7-6-11(24-23-7)22-15(27)13(25)8(2)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-6,8H,1-2H3,(H,21,26)(H2,22,23,24,27)
InChIKeyQFDQNQLUKYELKN-UHFFFAOYSA-N
XLogP2.72
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)benzamide
CID 5330983
4-bromo-5-[(2-chlorobenzoyl)amino]-N-[(1R)-1-[(dimethylamino)carbonyl]propyl]-1H-pyrazole-3-carboxamide
CID 11259614
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-(1-methyl-1H-pyrazol-3-ylamino)-3,4-dioxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52942707
5-[(2-chlorobenzoyl)amino]-4-methyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 11405561
2-chloro-N-[4-[[(5-cyclopropyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815110
2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815276
2-chloro-N-[4-[[(4-chloro-5-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317324
N-[4-[[(4-bromo-5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186802
2-chloro-N-[4-[[(5-propyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186813
2-chloro-N-[4-[[(5-methyl-1H-indazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186825

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide (CID 52942699) is 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide is Cc1cc(NC(=O)C(=O)C(C)NC(=O)c2cccc(C(F)(F)F)c2Cl)n[nH]1.
What is the InChIKey of 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QFDQNQLUKYELKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3/c1-7-6-11(24-23-7)22-15(27)13(25)8(2)21-14(26)9-4-3-5-10(12(9)17)16(18,19)20/h3-6,8H,1-2H3,(H,21,26)(H2,22,23,24,27).
What are the key properties of 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 402.76 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-3,4-dioxobutan-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 52942699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).