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

C24H21ClN4O2S — CID 4146243

IUPAC3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1
InChIInChI=1S/C24H21ClN4O2S/c1-13-8-14(2)10-16(9-13)29-23(18-11-32-12-20(18)27-29)26-24(30)21-15(3)31-28-22(21)17-6-4-5-7-19(17)25/h4-10H,11-12H2,1-3H3,(H,26,30)
InChIKeyUPMBSNHQMUMSQF-UHFFFAOYSA-N
MW464.98 g/mol
LogP6.11
Rot. Bonds4

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

3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 4146243) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID4146243
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1
InChIInChI=1S/C24H21ClN4O2S/c1-13-8-14(2)10-16(9-13)29-23(18-11-32-12-20(18)27-29)26-24(30)21-15(3)31-28-22(21)17-6-4-5-7-19(17)25/h4-10H,11-12H2,1-3H3,(H,26,30)
InChIKeyUPMBSNHQMUMSQF-UHFFFAOYSA-N
XLogP6.11
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.98
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 4146243) is 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UPMBSNHQMUMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-13-8-14(2)10-16(9-13)29-23(18-11-32-12-20(18)27-29)26-24(30)21-15(3)31-28-22(21)17-6-4-5-7-19(17)25/h4-10H,11-12H2,1-3H3,(H,26,30).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 464.98 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4146243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).