N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

C20H12ClF6N3O3S — CID 16807892

IUPACN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF6N3O3S/c21-13-1-3-14(4-2-13)30-17(15-8-34(32,33)9-16(15)29-30)28-18(31)10-5-11(19(22,23)24)7-12(6-10)20(25,26)27/h1-7H,8-9H2,(H,28,31)
InChIKeySEOVLCRBICMZFQ-UHFFFAOYSA-N
MW523.84 g/mol
LogP5.24
Rot. Bonds3

About N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 16807892) has the molecular formula C20H12ClF6N3O3S and a molecular weight of 523.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID16807892
Molecular FormulaC20H12ClF6N3O3S
Molecular Weight523.84 g/mol
Exact Mass523.02
IUPAC NameN-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H12ClF6N3O3S/c21-13-1-3-14(4-2-13)30-17(15-8-34(32,33)9-16(15)29-30)28-18(31)10-5-11(19(22,23)24)7-12(6-10)20(25,26)27/h1-7H,8-9H2,(H,28,31)
InChIKeySEOVLCRBICMZFQ-UHFFFAOYSA-N
XLogP5.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5084952
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylbenzamide
CID 3624344
4-chloro-N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4583154
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 40869398
3-chloro-N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)benzamide
CID 4127266
N-[2-(3-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 4230853
N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide
CID 40868735
4-bromo-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3352737
3-methyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5066283
N-[2-(3,4-dimethylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-dimethylbenzamide
CID 5140928
4-benzoyl-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 5101582
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 40868993

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 16807892) is N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SEOVLCRBICMZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF6N3O3S/c21-13-1-3-14(4-2-13)30-17(15-8-34(32,33)9-16(15)29-30)28-18(31)10-5-11(19(22,23)24)7-12(6-10)20(25,26)27/h1-7H,8-9H2,(H,28,31).
What are the key properties of N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 523.84 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16807892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).