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

C23H19ClN4O2S — CID 3241882

IUPAC3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-13-7-9-15(10-8-13)28-22(17-11-31-12-19(17)26-28)25-23(29)20-14(2)30-27-21(20)16-5-3-4-6-18(16)24/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyVWRCDZREORZAJI-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.80
Rot. Bonds4

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

3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide (PubChem CID 3241882) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide
PubChem CID3241882
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1
InChIInChI=1S/C23H19ClN4O2S/c1-13-7-9-15(10-8-13)28-22(17-11-31-12-19(17)26-28)25-23(29)20-14(2)30-27-21(20)16-5-3-4-6-18(16)24/h3-10H,11-12H2,1-2H3,(H,25,29)
InChIKeyVWRCDZREORZAJI-UHFFFAOYSA-N
XLogP5.80
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide (CID 3241882) is 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide is Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
The InChIKey is VWRCDZREORZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-13-7-9-15(10-8-13)28-22(17-11-31-12-19(17)26-28)25-23(29)20-14(2)30-27-21(20)16-5-3-4-6-18(16)24/h3-10H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 3241882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).