1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C19H17N3O3S — CID 22519972

IUPAC1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccccc1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C19H17N3O3S/c1-12-7-3-5-9-15(12)20-19(23)17-14-11-26(24,25)16-10-6-4-8-13(16)18(14)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyBOEFFZWUVURGLA-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.94
Rot. Bonds2

About 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519972) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519972
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCc1ccccc1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2
InChIInChI=1S/C19H17N3O3S/c1-12-7-3-5-9-15(12)20-19(23)17-14-11-26(24,25)16-10-6-4-8-13(16)18(14)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23)
InChIKeyBOEFFZWUVURGLA-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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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017730
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
1-{1-Methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carbonyl}-4-phenylpiperazine
CID 16017072
N-[(4-Fluorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017074
N-butyl-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017082
N-[(3-Chlorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017163
N-[(2-Chlorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017169
N-Benzyl-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017202
3-{[4-(2-fluorophenyl)piperazino]carbonyl}-1-methyl-1,4-dihydro-5H-5lambda~6~-thiochromeno[4,3-c]pyrazole-5,5-dione
CID 16017736
1-methyl-5,5-dioxo-N-propan-2-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017742
N-(3-methoxypropyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017752
N-[3-(diethylamino)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017754

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519972) is 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cc1ccccc1NC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2.
What is the InChIKey of 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is BOEFFZWUVURGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12-7-3-5-9-15(12)20-19(23)17-14-11-26(24,25)16-10-6-4-8-13(16)18(14)22(2)21-17/h3-10H,11H2,1-2H3,(H,20,23).
What are the key properties of 1-methyl-N-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
1-methyl-N-(2-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-(2-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).