4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid

C16H25N3O3S — CID 120531154

IUPAC4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
SMILESCCC(CC)n1nc(C(=O)NC2(C(=O)O)CCSCC2)cc1C
InChIInChI=1S/C16H25N3O3S/c1-4-12(5-2)19-11(3)10-13(18-19)14(20)17-16(15(21)22)6-8-23-9-7-16/h10,12H,4-9H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyGNUMDOCMFRXIEY-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.63
Rot. Bonds6

About 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid

4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid (PubChem CID 120531154) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
PubChem CID120531154
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid
SMILESCCC(CC)n1nc(C(=O)NC2(C(=O)O)CCSCC2)cc1C
InChIInChI=1S/C16H25N3O3S/c1-4-12(5-2)19-11(3)10-13(18-19)14(20)17-16(15(21)22)6-8-23-9-7-16/h10,12H,4-9H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyGNUMDOCMFRXIEY-UHFFFAOYSA-N
XLogP2.63
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-Cyanothian-4-YL)-2,5-dimethylpyrazole-3-carboxamide
CID 84590390
N-[(1S)-1-(hydroxymethyl)-3-(methylthio)propyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide
CID 70731391
N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-2-pentan-3-ylpyrazole-3-carboxamide
CID 86783567
2-[(2-Ethyl-5-methylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796156
2-[(2,5-Dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796239
2-[(1,5-Dimethylpyrazole-3-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 114218930
4,4,4-Trifluoro-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]butanoic acid
CID 121878789
3-Fluoro-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 121945135
4,4-Difluoro-2-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]butanoic acid
CID 121956500
7-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4773129
1-(1,3-dimethyl-1H-pyrazole-5-amido)cyclohexane-1-carboxylic acid
CID 56816694
(2R)-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoic acid
CID 142677682

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
The IUPAC name of 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid (CID 120531154) is 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid is CCC(CC)n1nc(C(=O)NC2(C(=O)O)CCSCC2)cc1C.
What is the InChIKey of 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
The InChIKey is GNUMDOCMFRXIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-4-12(5-2)19-11(3)10-13(18-19)14(20)17-16(15(21)22)6-8-23-9-7-16/h10,12H,4-9H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid?
4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid has a molecular weight of 339.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)amino]thiane-4-carboxylic acid is sourced from PubChem (CID 120531154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).