1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

C16H13N3O3S — CID 58127895

IUPAC1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC(=O)c1cccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1
InChIInChI=1S/C16H13N3O3S/c1-10(20)11-3-2-4-12(5-11)14-9-23-15(18-14)8-19-7-13(6-17-19)16(21)22/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyTVTKBAWXXVTNLY-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.96
Rot. Bonds5

About 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid

1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127895) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127895
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC(=O)c1cccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1
InChIInChI=1S/C16H13N3O3S/c1-10(20)11-3-2-4-12(5-11)14-9-23-15(18-14)8-19-7-13(6-17-19)16(21)22/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyTVTKBAWXXVTNLY-UHFFFAOYSA-N
XLogP2.96
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127632
1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939562
1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127542
1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939493
ethyl 1-[[4-[3-[(2-methoxyacetyl)amino]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127684
1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127836
ethyl 1-[[4-(3-propoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127597
2-[(4-methylpyrazol-1-yl)methyl]-4-[3-[(E)-2-phenylethenyl]phenyl]-1,3-thiazole
CID 163459941
1-benzyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazole-4-carboxamide
CID 9324775
1-[[4-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127484
3-[3-[(1-ethylpyrazole-4-carbonyl)amino]phenyl]benzoic acid
CID 167774425
ethyl 1-[[4-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 70794101

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127895) is 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is CC(=O)c1cccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)c1.
What is the InChIKey of 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is TVTKBAWXXVTNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-10(20)11-3-2-4-12(5-11)14-9-23-15(18-14)8-19-7-13(6-17-19)16(21)22/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 327.37 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).