1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C19H17N3O3S — CID 20873304

IUPAC1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1
InChIInChI=1S/C19H17N3O3S/c1-12-6-5-7-13(10-12)20-19(23)17-15-11-26(24,25)16-9-4-3-8-14(16)18(15)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyQVQVKKMDDNWKOC-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.94
Rot. Bonds2

About 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 20873304) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID20873304
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1
InChIInChI=1S/C19H17N3O3S/c1-12-6-5-7-13(10-12)20-19(23)17-15-11-26(24,25)16-9-4-3-8-14(16)18(15)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyQVQVKKMDDNWKOC-UHFFFAOYSA-N
XLogP2.94
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 20873304) is 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cc1cccc(NC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)c1.
What is the InChIKey of 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is QVQVKKMDDNWKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-6-5-7-13(10-12)20-19(23)17-15-11-26(24,25)16-9-4-3-8-14(16)18(15)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 20873304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).