N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C20H21ClN4O4S — CID 3475496

IUPACN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C20H21ClN4O4S/c1-11-16(17(24-29-11)12-7-5-6-8-14(12)21)19(26)22-18-13-9-30(27,28)10-15(13)23-25(18)20(2,3)4/h5-8H,9-10H2,1-4H3,(H,22,26)
InChIKeyWBWPUFQKRXJYSB-UHFFFAOYSA-N
MW448.93 g/mol
LogP3.94
Rot. Bonds3

About N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 3475496) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID3475496
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2
InChIInChI=1S/C20H21ClN4O4S/c1-11-16(17(24-29-11)12-7-5-6-8-14(12)21)19(26)22-18-13-9-30(27,28)10-15(13)23-25(18)20(2,3)4/h5-8H,9-10H2,1-4H3,(H,22,26)
InChIKeyWBWPUFQKRXJYSB-UHFFFAOYSA-N
XLogP3.94
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-(2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)isoxazole-4-carboxamide
CID 3243941
N4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide
CID 2818764
3-(2-chlorophenyl)-N-(2-(2,4-dimethylphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 3238491
3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]isoxazole-4-carboxamide
CID 3241882
3-(2-chlorophenyl)-5-methyl-N-[2-(2-methylphenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]isoxazole-4-carboxamide
CID 3238476
3-(2-chlorophenyl)-N-(2-(4-methoxyphenyl)-5,5-dioxido-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 3241298
3-(2-chlorophenyl)-N-(2-(2,3-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 4609120
3-(2-chlorophenyl)-N-(1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl)-5-methylisoxazole-4-carboxamide
CID 135949167
3-(2-chlorophenyl)-5-methyl-N-(3-methyl-1-(4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)-1H-pyrazol-5-yl)isoxazole-4-carboxamide
CID 136264526
3-(2-chlorophenyl)-N-[2-(4-fluorophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 3335856
3-(2-chlorophenyl)-N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 4337143
3-(2-chlorophenyl)-N-(2-(3,5-dimethylphenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-5-methylisoxazole-4-carboxamide
CID 4146243

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 3475496) is N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2.
What is the InChIKey of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is WBWPUFQKRXJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-11-16(17(24-29-11)12-7-5-6-8-14(12)21)19(26)22-18-13-9-30(27,28)10-15(13)23-25(18)20(2,3)4/h5-8H,9-10H2,1-4H3,(H,22,26).
What are the key properties of N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3475496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).