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

C11H16N2O2S — CID 115092425

IUPAC1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CC2CCSCC2)cc1C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-13-10(11(14)15)7-9(12-13)6-8-2-4-16-5-3-8/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyHAUPFYZYXNFTDX-UHFFFAOYSA-N
MW240.33 g/mol
LogP1.80
Rot. Bonds3

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

1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid (PubChem CID 115092425) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid
PubChem CID115092425
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(CC2CCSCC2)cc1C(=O)O
InChIInChI=1S/C11H16N2O2S/c1-13-10(11(14)15)7-9(12-13)6-8-2-4-16-5-3-8/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyHAUPFYZYXNFTDX-UHFFFAOYSA-N
XLogP1.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(pyrrolidin-3-ylmethyl)pyrazole-5-carboxylic acid
CID 115092355
1-methyl-3-[(1-methylpiperidin-2-yl)methyl]pyrazole-5-carboxylic acid
CID 115092798
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
1-methyl-3-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxylic acid
CID 115093232
1-methyl-3-(sulfanylmethyl)pyrazole-5-carboxylic acid
CID 117215995
1-[1-methyl-3-(thiolan-2-ylmethyl)pyrazol-5-yl]ethanone
CID 115092703
3-cyclopropyl-1-methylpyrazole-5-carboxylic acid;hydrochloride
CID 133054193
2-(thian-4-ylmethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid
CID 117155945
1-methyl-3-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-5-carboxylic acid
CID 71071573
1-methyl-3-(propan-2-ylsulfonylmethyl)pyrazole-5-carboxylic acid
CID 117215953
6-(thian-4-ylmethyl)pyridazin-4-amine
CID 117105435
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80678289

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid (CID 115092425) is 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid is Cn1nc(CC2CCSCC2)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid?
The InChIKey is HAUPFYZYXNFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-13-10(11(14)15)7-9(12-13)6-8-2-4-16-5-3-8/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid?
1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid has a molecular weight of 240.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(thian-4-ylmethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 115092425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).