4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid

C15H21N3O3S — CID 120531297

IUPAC4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccnn1C1CCCC1
InChIInChI=1S/C15H21N3O3S/c19-13(17-15(14(20)21)6-9-22-10-7-15)12-5-8-16-18(12)11-3-1-2-4-11/h5,8,11H,1-4,6-7,9-10H2,(H,17,19)(H,20,21)
InChIKeyBWCADCYACQDJIK-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.08
Rot. Bonds4

About 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid

4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid (PubChem CID 120531297) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
PubChem CID120531297
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)c1ccnn1C1CCCC1
InChIInChI=1S/C15H21N3O3S/c19-13(17-15(14(20)21)6-9-22-10-7-15)12-5-8-16-18(12)11-3-1-2-4-11/h5,8,11H,1-4,6-7,9-10H2,(H,17,19)(H,20,21)
InChIKeyBWCADCYACQDJIK-UHFFFAOYSA-N
XLogP2.08
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-cyclopentylpyrazole-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530593
2-[(2-cyclopentylpyrazole-3-carbonyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546523
2-[4-[(2-cyclopentylpyrazole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 120521611
4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
CID 120688528
2-[(2-cyclopentylpyrazole-3-carbonyl)amino]-2-phenylacetic acid
CID 120518063
8-[(2-cyclopentylpyrazole-3-carbonyl)amino]octanoic acid
CID 120535691
2-[4-(2-cyclopentylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520732
2-cyclobutyl-N-[1-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]pyrazole-3-carboxamide
CID 146139946
3-[4-[(2-cyclopentylpyrazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541513
4-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]thiane-4-carboxylic acid
CID 120531140
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-cyclopentylpyrazole-3-carboxamide
CID 138011380
2-cyclopentyl-N-(4-phenyl-1H-pyrazol-5-yl)pyrazole-3-carboxamide
CID 167838088

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid (CID 120531297) is 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid is O=C(NC1(C(=O)O)CCSCC1)c1ccnn1C1CCCC1.
What is the InChIKey of 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
The InChIKey is BWCADCYACQDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-13(17-15(14(20)21)6-9-22-10-7-15)12-5-8-16-18(12)11-3-1-2-4-11/h5,8,11H,1-4,6-7,9-10H2,(H,17,19)(H,20,21).
What are the key properties of 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopentylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).