N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C20H19N3OS — CID 20873262

IUPACN-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc1C
InChIInChI=1S/C20H19N3OS/c1-12-8-9-14(10-13(12)2)21-20(24)18-16-11-25-17-7-5-4-6-15(17)19(16)23(3)22-18/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyAXUKZGSBUJTZJR-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.56
Rot. Bonds2

About N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 20873262) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID20873262
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC NameN-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc1C
InChIInChI=1S/C20H19N3OS/c1-12-8-9-14(10-13(12)2)21-20(24)18-16-11-25-17-7-5-4-6-15(17)19(16)23(3)22-18/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeyAXUKZGSBUJTZJR-UHFFFAOYSA-N
XLogP4.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 20873262) is N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2nn(C)c3c2CSc2ccccc2-3)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is AXUKZGSBUJTZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-12-8-9-14(10-13(12)2)21-20(24)18-16-11-25-17-7-5-4-6-15(17)19(16)23(3)22-18/h4-10H,11H2,1-3H3,(H,21,24).
What are the key properties of N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 20873262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).