4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid

C10H14N2O3S — CID 117232401

IUPAC4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(O)cnn1CC1CCCSC1
InChIInChI=1S/C10H14N2O3S/c13-8-4-11-12(9(8)10(14)15)5-7-2-1-3-16-6-7/h4,7,13H,1-3,5-6H2,(H,14,15)
InChIKeyTZUQTBCQUIRASS-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.43
Rot. Bonds3

About 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid

4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid (PubChem CID 117232401) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
PubChem CID117232401
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1c(O)cnn1CC1CCCSC1
InChIInChI=1S/C10H14N2O3S/c13-8-4-11-12(9(8)10(14)15)5-7-2-1-3-16-6-7/h4,7,13H,1-3,5-6H2,(H,14,15)
InChIKeyTZUQTBCQUIRASS-UHFFFAOYSA-N
XLogP1.43
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenoxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid
CID 117232388
4-hydroxy-1-(piperidin-2-ylmethyl)pyrazole-5-carboxylic acid
CID 117232341
methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate
CID 131548953
3-(thian-3-ylmethyl)triazolo[4,5-b]pyridine
CID 117159338
4-hydroxy-1-(1-methylpyrrolidin-2-yl)pyrazole-5-carboxylic acid
CID 117232156
4-chloro-1-(thiolan-3-ylmethyl)pyrazol-5-amine
CID 107132534
4-hydroxy-1-(thiophen-2-ylmethyl)pyrazole-5-carboxylic acid
CID 117233269
4-hydroxy-3-(thian-3-ylmethyl)-1H-benzimidazol-2-one
CID 117208927
3-(thiolan-3-ylmethyl)benzotriazole-5-carboxylic acid
CID 107296493
4-cyclohexyloxy-1-(piperidin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 117232013
4-hydroxy-1-(1-methylpyrrolidin-3-yl)pyrazole-5-carboxylic acid
CID 117231831
2-[2-(thian-3-ylmethyl)-1,3-oxazol-5-yl]acetic acid
CID 115086422

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid (CID 117232401) is 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid is O=C(O)c1c(O)cnn1CC1CCCSC1.
What is the InChIKey of 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is TZUQTBCQUIRASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-8-4-11-12(9(8)10(14)15)5-7-2-1-3-16-6-7/h4,7,13H,1-3,5-6H2,(H,14,15).
What are the key properties of 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid?
4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(thian-3-ylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 117232401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).