1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid

C10H16N2O2S — CID 117217375

IUPAC1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)cc1CSC(C)C
InChIInChI=1S/C10H16N2O2S/c1-4-12-8(6-15-7(2)3)5-9(11-12)10(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)
InChIKeyJIRZICOKODONPT-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.24
Rot. Bonds5

About 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid

1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid (PubChem CID 117217375) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
PubChem CID117217375
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)cc1CSC(C)C
InChIInChI=1S/C10H16N2O2S/c1-4-12-8(6-15-7(2)3)5-9(11-12)10(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)
InChIKeyJIRZICOKODONPT-UHFFFAOYSA-N
XLogP2.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
CID 117217373
1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
CID 117217264
1-ethyl-5-(piperidin-1-ylmethyl)pyrazole-3-carboxylic acid
CID 117217240
methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate
CID 66114843
1-ethyl-5-(2-methylpropoxy)pyrazole-3-carboxylic acid
CID 129452326
1-ethyl-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 136574698
1-(3-methylbutyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 95453937
5-(propan-2-ylsulfanylmethyl)-1H-pyrazole-3-carboxylic acid
CID 117215986
1-(2-methylprop-2-enyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82286953
1-ethyl-5-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 45037411
5-(propan-2-ylsulfanylmethyl)pyrazine-2-carboxylic acid
CID 117213287

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid (CID 117217375) is 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid is CCn1nc(C(=O)O)cc1CSC(C)C.
What is the InChIKey of 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid?
The InChIKey is JIRZICOKODONPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-12-8(6-15-7(2)3)5-9(11-12)10(13)14/h5,7H,4,6H2,1-3H3,(H,13,14).
What are the key properties of 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid?
1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117217375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).