4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid

C19H23N3O3S — CID 120531150

IUPAC4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)NC3(C(=O)O)CCSCC3)cc2C)c1
InChIInChI=1S/C19H23N3O3S/c1-12-8-13(2)10-15(9-12)22-14(3)11-16(21-22)17(23)20-19(18(24)25)4-6-26-7-5-19/h8-11H,4-7H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyCDYGYNJEXPJXSY-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.88
Rot. Bonds4

About 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid

4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid (PubChem CID 120531150) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid
PubChem CID120531150
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid
SMILESCc1cc(C)cc(-n2nc(C(=O)NC3(C(=O)O)CCSCC3)cc2C)c1
InChIInChI=1S/C19H23N3O3S/c1-12-8-13(2)10-15(9-12)22-14(3)11-16(21-22)17(23)20-19(18(24)25)4-6-26-7-5-19/h8-11H,4-7H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyCDYGYNJEXPJXSY-UHFFFAOYSA-N
XLogP2.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120515048
4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
CID 120531154
3-[[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]oxolane-3-carboxylic acid
CID 120532707
N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 75446744
1-[(3,5-dimethylbenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65451768
2-[4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696908
4-[[4-(dimethylamino)quinoline-2-carbonyl]amino]thiane-4-carboxylic acid
CID 138029068
4-[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)amino]thiane-4-carboxylic acid
CID 120531228
4-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]oxane-4-carboxylic acid
CID 72884900
(E)-2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]hex-4-enoic acid
CID 120693244
4-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]thiane-4-carboxylic acid
CID 120531216
4-[(7-chloroquinoline-2-carbonyl)amino]thiane-4-carboxylic acid
CID 120531087

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid (CID 120531150) is 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid is Cc1cc(C)cc(-n2nc(C(=O)NC3(C(=O)O)CCSCC3)cc2C)c1.
What is the InChIKey of 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid?
The InChIKey is CDYGYNJEXPJXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12-8-13(2)10-15(9-12)22-14(3)11-16(21-22)17(23)20-19(18(24)25)4-6-26-7-5-19/h8-11H,4-7H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid?
4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid has a molecular weight of 373.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).