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

C16H14N4O3S — CID 58127632

IUPAC1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc1
InChIInChI=1S/C16H14N4O3S/c1-10(21)18-13-4-2-11(3-5-13)14-9-24-15(19-14)8-20-7-12(6-17-20)16(22)23/h2-7,9H,8H2,1H3,(H,18,21)(H,22,23)
InChIKeyMNFRCGHKZJVDSK-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.71
Rot. Bonds5

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

1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127632) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127632
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc1
InChIInChI=1S/C16H14N4O3S/c1-10(21)18-13-4-2-11(3-5-13)14-9-24-15(19-14)8-20-7-12(6-17-20)16(22)23/h2-7,9H,8H2,1H3,(H,18,21)(H,22,23)
InChIKeyMNFRCGHKZJVDSK-UHFFFAOYSA-N
XLogP2.71
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-(3-acetylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127895
1-[[4-(3-chloro-5-methylphenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127542
1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939562
1-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 66939493
N-[4-[2-[(phenylcarbamoylamino)methyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 110351811
N-[4-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 82103470
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
N-[4-[2-[(dimethylcarbamoylamino)methyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 110351824
1-[[4-[3-methyl-5-[(Z)-2-pyridin-3-ylethenyl]phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127836
N-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]-4-chlorobenzamide
CID 110351814
N-[4-[2-[(diethylcarbamoylamino)methyl]-1,3-thiazol-4-yl]phenyl]acetamide
CID 110351825
N-[2-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]ethyl]-4-fluorobenzamide
CID 110351853

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127632) is 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is CC(=O)Nc1ccc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc1.
What is the InChIKey of 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is MNFRCGHKZJVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-10(21)18-13-4-2-11(3-5-13)14-9-24-15(19-14)8-20-7-12(6-17-20)16(22)23/h2-7,9H,8H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 342.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).