1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid

C16H14ClN3O3S — CID 58127739

IUPAC1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2csc(-n3ncc(C(=O)O)c3C)n2)cc1Cl
InChIInChI=1S/C16H14ClN3O3S/c1-9-3-4-12(5-14(9)17)23-7-11-8-24-16(19-11)20-10(2)13(6-18-20)15(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKeyJQEMUXIRHPMKEZ-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.88
Rot. Bonds5

About 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid

1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 58127739) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
PubChem CID58127739
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(OCc2csc(-n3ncc(C(=O)O)c3C)n2)cc1Cl
InChIInChI=1S/C16H14ClN3O3S/c1-9-3-4-12(5-14(9)17)23-7-11-8-24-16(19-11)20-10(2)13(6-18-20)15(21)22/h3-6,8H,7H2,1-2H3,(H,21,22)
InChIKeyJQEMUXIRHPMKEZ-UHFFFAOYSA-N
XLogP3.88
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid (CID 58127739) is 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid is Cc1ccc(OCc2csc(-n3ncc(C(=O)O)c3C)n2)cc1Cl.
What is the InChIKey of 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is JQEMUXIRHPMKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-9-3-4-12(5-14(9)17)23-7-11-8-24-16(19-11)20-10(2)13(6-18-20)15(21)22/h3-6,8H,7H2,1-2H3,(H,21,22).
What are the key properties of 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid?
1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 363.83 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-4-methylphenoxy)methyl]-1,3-thiazol-2-yl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 58127739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).