1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid

C10H14N2O2S — CID 105483999

IUPAC1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C1CCSCC1
InChIInChI=1S/C10H14N2O2S/c1-12-9(7-2-4-15-5-3-7)8(6-11-12)10(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyDADKDHOFOBAELN-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.73
Rot. Bonds2

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

1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid (PubChem CID 105483999) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid
PubChem CID105483999
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C1CCSCC1
InChIInChI=1S/C10H14N2O2S/c1-12-9(7-2-4-15-5-3-7)8(6-11-12)10(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyDADKDHOFOBAELN-UHFFFAOYSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 43145812
1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 14277922
1-tert-butyl-5-ethyl-1H-pyrazole-4-carboxylic acid
CID 39869100
3-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 14277916
3-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 19576794
4H,5H,6H,7H-pyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 21941376
5-ethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 23005672
5-cyclopropyl-1-(2-hydroxyethyl)-1H-pyrazole-4-carboxylic acid
CID 29036357
1-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 29042831
5-cyclopropyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 29049288
1-(butan-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylic acid
CID 61272653
5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 69237376

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid (CID 105483999) is 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C1CCSCC1.
What is the InChIKey of 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid?
The InChIKey is DADKDHOFOBAELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-12-9(7-2-4-15-5-3-7)8(6-11-12)10(13)14/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid?
1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(thian-4-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 105483999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).