1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

C18H21N3O5S — CID 125153525

IUPAC1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCN(C(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O5S/c1-3-20(15-8-9-27(25,26)11-15)17(22)13-4-6-14(7-5-13)21-12(2)16(10-19-21)18(23)24/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyUXLRUKCJKRDUBJ-OAHLLOKOSA-N
MW391.45 g/mol
LogP1.53
Rot. Bonds5

About 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid

1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 125153525) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID125153525
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCCN(C(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H21N3O5S/c1-3-20(15-8-9-27(25,26)11-15)17(22)13-4-6-14(7-5-13)21-12(2)16(10-19-21)18(23)24/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyUXLRUKCJKRDUBJ-OAHLLOKOSA-N
XLogP1.53
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-5-methyl-N-prop-2-enylpyrazole-4-carboxamide
CID 60560535
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-(1,1-dioxothiolan-3-yl)-N-ethyl-1-phenylpyrazole-4-carboxamide
CID 134012568
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenyltriazole-4-carboxamide
CID 110702370
N-cyclopentyl-N-ethyl-5-methyl-1-phenylpyrazole-4-carboxamide
CID 134060993
N-[2-(diethylamino)ethyl]-N-(1,1-dioxothiolan-3-yl)-4-(4-methylpyrazol-1-yl)benzamide
CID 112832526
1-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid
CID 154743231
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)benzamide
CID 134041188
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152535
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid (CID 125153525) is 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is CCN(C(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is UXLRUKCJKRDUBJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-3-20(15-8-9-27(25,26)11-15)17(22)13-4-6-14(7-5-13)21-12(2)16(10-19-21)18(23)24/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3R)-1,1-dioxothiolan-3-yl]-ethylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 125153525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).