2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid

C12H18N2O2S — CID 55189279

IUPAC2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
SMILESCCCCn1nc(C2CC2)cc1SCC(=O)O
InChIInChI=1S/C12H18N2O2S/c1-2-3-6-14-11(17-8-12(15)16)7-10(13-14)9-4-5-9/h7,9H,2-6,8H2,1H3,(H,15,16)
InChIKeyOUMZDRRWMPOIEG-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.74
Rot. Bonds7

About 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid

2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 55189279) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
PubChem CID55189279
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid
SMILESCCCCn1nc(C2CC2)cc1SCC(=O)O
InChIInChI=1S/C12H18N2O2S/c1-2-3-6-14-11(17-8-12(15)16)7-10(13-14)9-4-5-9/h7,9H,2-6,8H2,1H3,(H,15,16)
InChIKeyOUMZDRRWMPOIEG-UHFFFAOYSA-N
XLogP2.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid
CID 55127430
2-[1-(1-Cyclopropylethyl)-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 55127432
2-[1-(1-Cyclopropylethyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408568
2-[1-(3-Methylbutyl)-3-(trifluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408768
2-[3-(Difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid
CID 62892088
4-[(3-Cyclopropyl-1-methylpyrazol-5-yl)sulfonylmethyl]piperidine-1-carboxylic acid
CID 122424323
4-[(3-Cyclopropyl-1-methylpyrazol-5-yl)sulfanylmethyl]piperidine-1-carboxylic acid
CID 122424369
tert-Butyl 4-(((3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)thio)methyl)-piperidine-1-carboxylate
CID 122430494
3-Ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole
CID 139320322
3-(2,2-Dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole
CID 163417059
Tert-butyl 4-[(3-cyclopropyl-1-methylpyrazol-5-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 169867190
5-Cyclopropyl-1-methyl-3-methylsulfanylpyrazole
CID 170099680

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid (CID 55189279) is 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid is CCCCn1nc(C2CC2)cc1SCC(=O)O.
What is the InChIKey of 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is OUMZDRRWMPOIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-3-6-14-11(17-8-12(15)16)7-10(13-14)9-4-5-9/h7,9H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid?
2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 254.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-cyclopropylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 55189279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).