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

C24H21ClN4O2S — CID 4609120

IUPAC3-(2-chlorophenyl)-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1C
InChIInChI=1S/C24H21ClN4O2S/c1-13-7-6-10-20(14(13)2)29-23(17-11-32-12-19(17)27-29)26-24(30)21-15(3)31-28-22(21)16-8-4-5-9-18(16)25/h4-10H,11-12H2,1-3H3,(H,26,30)
InChIKeyQLTAHSLHJZTICF-UHFFFAOYSA-N
MW464.98 g/mol
LogP6.11
Rot. Bonds4

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

3-(2-chlorophenyl)-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 4609120) has the molecular formula C24H21ClN4O2S and a molecular weight of 464.98 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(2,3-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-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID4609120
Molecular FormulaC24H21ClN4O2S
Molecular Weight464.98 g/mol
Exact Mass464.11
IUPAC Name3-(2-chlorophenyl)-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1C
InChIInChI=1S/C24H21ClN4O2S/c1-13-7-6-10-20(14(13)2)29-23(17-11-32-12-19(17)27-29)26-24(30)21-15(3)31-28-22(21)16-8-4-5-9-18(16)25/h4-10H,11-12H2,1-3H3,(H,26,30)
InChIKeyQLTAHSLHJZTICF-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-(2,3-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-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 4609120) is 3-(2-chlorophenyl)-N-[2-(2,3-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-(2,3-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-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1cccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CSC3)c1C.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is QLTAHSLHJZTICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2S/c1-13-7-6-10-20(14(13)2)29-23(17-11-32-12-19(17)27-29)26-24(30)21-15(3)31-28-22(21)16-8-4-5-9-18(16)25/h4-10H,11-12H2,1-3H3,(H,26,30).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide?
3-(2-chlorophenyl)-N-[2-(2,3-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-(2,3-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4609120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).