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

C21H21N3O3S — CID 22519968

IUPACN-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-14-8-10-15(11-9-14)12-22-21(25)19-17-13-28(26,27)18-7-5-4-6-16(18)20(17)24(2)23-19/h4-11H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyUUPAZSKVRIVISC-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.87
Rot. Bonds4

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

N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519968) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519968
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCCc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1
InChIInChI=1S/C21H21N3O3S/c1-3-14-8-10-15(11-9-14)12-22-21(25)19-17-13-28(26,27)18-7-5-4-6-16(18)20(17)24(2)23-19/h4-11H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyUUPAZSKVRIVISC-UHFFFAOYSA-N
XLogP2.87
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.87
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 N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519968) is N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is CCc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)c2ccccc2-3)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is UUPAZSKVRIVISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-3-14-8-10-15(11-9-14)12-22-21(25)19-17-13-28(26,27)18-7-5-4-6-16(18)20(17)24(2)23-19/h4-11H,3,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).