1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid

C9H14N2O2S — CID 117218023

IUPAC1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
SMILESCCSCc1c(C(=O)O)cnn1CC
InChIInChI=1S/C9H14N2O2S/c1-3-11-8(6-14-4-2)7(5-10-11)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyPTGNBBMZKDZLOT-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.85
Rot. Bonds5

About 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid

1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid (PubChem CID 117218023) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
PubChem CID117218023
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid
SMILESCCSCc1c(C(=O)O)cnn1CC
InChIInChI=1S/C9H14N2O2S/c1-3-11-8(6-14-4-2)7(5-10-11)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyPTGNBBMZKDZLOT-UHFFFAOYSA-N
XLogP1.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(dimethylamino)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217880
5-(azepan-1-ylmethyl)-1-ethylpyrazole-4-carboxylic acid
CID 117217894
5-(3-aminopropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630087
1-ethyl-4-ethylsulfanylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 163705631
5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630063
1-ethyl-5-[[2-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid
CID 117217936
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
1-ethyl-5-(pyrrolidine-1-carbonyl)pyrazole-4-carboxylic acid
CID 117219067
5-[(2-chlorophenoxy)methyl]-1-ethylpyrazole-4-carboxylic acid
CID 117217942
1-ethyl-5-[(3-hydroxyphenoxy)methyl]pyrazole-4-carboxylic acid
CID 117217970
1-(2-methylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 43145815
1-ethyl-4-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 58629427

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid (CID 117218023) is 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid is CCSCc1c(C(=O)O)cnn1CC.
What is the InChIKey of 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid?
The InChIKey is PTGNBBMZKDZLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-11-8(6-14-4-2)7(5-10-11)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid?
1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(ethylsulfanylmethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 117218023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).