3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid

C16H15N3O3S — CID 167900597

IUPAC3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid
SMILESCCn1nc(-c2nccs2)cc1-c1cc(CO)cc(C(=O)O)c1
InChIInChI=1S/C16H15N3O3S/c1-2-19-14(8-13(18-19)15-17-3-4-23-15)11-5-10(9-20)6-12(7-11)16(21)22/h3-8,20H,2,9H2,1H3,(H,21,22)
InChIKeyWQNPTCZGBJRZBP-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.88
Rot. Bonds5

About 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid

3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid (PubChem CID 167900597) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid
PubChem CID167900597
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid
SMILESCCn1nc(-c2nccs2)cc1-c1cc(CO)cc(C(=O)O)c1
InChIInChI=1S/C16H15N3O3S/c1-2-19-14(8-13(18-19)15-17-3-4-23-15)11-5-10(9-20)6-12(7-11)16(21)22/h3-8,20H,2,9H2,1H3,(H,21,22)
InChIKeyWQNPTCZGBJRZBP-UHFFFAOYSA-N
XLogP2.88
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid (CID 167900597) is 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid is CCn1nc(-c2nccs2)cc1-c1cc(CO)cc(C(=O)O)c1.
What is the InChIKey of 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid?
The InChIKey is WQNPTCZGBJRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-19-14(8-13(18-19)15-17-3-4-23-15)11-5-10(9-20)6-12(7-11)16(21)22/h3-8,20H,2,9H2,1H3,(H,21,22).
What are the key properties of 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid?
3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid has a molecular weight of 329.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(1,3-thiazol-2-yl)pyrazol-5-yl]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 167900597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).