2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid

C13H16N4O3S — CID 114539271

IUPAC2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)n(CCCNC(=O)c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C13H16N4O3S/c1-8-6-9(2)17(16-8)5-3-4-14-11(18)12-15-10(7-21-12)13(19)20/h6-7H,3-5H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyWDSAPLWERLNAAG-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.47
Rot. Bonds6

About 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid

2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 114539271) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
PubChem CID114539271
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Name2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1cc(C)n(CCCNC(=O)c2nc(C(=O)O)cs2)n1
InChIInChI=1S/C13H16N4O3S/c1-8-6-9(2)17(16-8)5-3-4-14-11(18)12-15-10(7-21-12)13(19)20/h6-7H,3-5H2,1-2H3,(H,14,18)(H,19,20)
InChIKeyWDSAPLWERLNAAG-UHFFFAOYSA-N
XLogP1.47
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 171138573
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-iodothiophene-3-carboxamide
CID 78949506
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 34733419
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoylamino]acetic acid
CID 113363032
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106106169
4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]pyridine-2-carboxylic acid
CID 114537284
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylquinoline-4-carboxamide
CID 2564973
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid (CID 114539271) is 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid is Cc1cc(C)n(CCCNC(=O)c2nc(C(=O)O)cs2)n1.
What is the InChIKey of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WDSAPLWERLNAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-8-6-9(2)17(16-8)5-3-4-14-11(18)12-15-10(7-21-12)13(19)20/h6-7H,3-5H2,1-2H3,(H,14,18)(H,19,20).
What are the key properties of 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114539271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).