methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate

C10H14N2O3S — CID 131548953

IUPACmethyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(O)cnn1C1CCCSC1
InChIInChI=1S/C10H14N2O3S/c1-15-10(14)9-8(13)5-11-12(9)7-3-2-4-16-6-7/h5,7,13H,2-4,6H2,1H3
InChIKeyGZJXQZFPLJNFNN-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.44
Rot. Bonds2

About methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate

methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate (PubChem CID 131548953) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate
PubChem CID131548953
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Namemethyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1c(O)cnn1C1CCCSC1
InChIInChI=1S/C10H14N2O3S/c1-15-10(14)9-8(13)5-11-12(9)7-3-2-4-16-6-7/h5,7,13H,2-4,6H2,1H3
InChIKeyGZJXQZFPLJNFNN-UHFFFAOYSA-N
XLogP1.44
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate?
The IUPAC name of methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate (CID 131548953) is methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate is COC(=O)c1c(O)cnn1C1CCCSC1.
What is the InChIKey of methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate?
The InChIKey is GZJXQZFPLJNFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-15-10(14)9-8(13)5-11-12(9)7-3-2-4-16-6-7/h5,7,13H,2-4,6H2,1H3.
What are the key properties of methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate?
methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-1-(thian-3-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 131548953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).