2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid

C11H16F2N2O2S — CID 62892088

IUPAC2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)CCn1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C11H16F2N2O2S/c1-7(2)3-4-15-9(18-6-10(16)17)5-8(14-15)11(12)13/h5,7,11H,3-4,6H2,1-2H3,(H,16,17)
InChIKeySIHCWCOKCNAVQS-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.04
Rot. Bonds7

About 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid

2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62892088) has the molecular formula C11H16F2N2O2S and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62892088
Molecular FormulaC11H16F2N2O2S
Molecular Weight278.32 g/mol
Exact Mass278.09
IUPAC Name2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)CCn1nc(C(F)F)cc1SCC(=O)O
InChIInChI=1S/C11H16F2N2O2S/c1-7(2)3-4-15-9(18-6-10(16)17)5-8(14-15)11(12)13/h5,7,11H,3-4,6H2,1-2H3,(H,16,17)
InChIKeySIHCWCOKCNAVQS-UHFFFAOYSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid (CID 62892088) is 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid is CC(C)CCn1nc(C(F)F)cc1SCC(=O)O.
What is the InChIKey of 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is SIHCWCOKCNAVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2S/c1-7(2)3-4-15-9(18-6-10(16)17)5-8(14-15)11(12)13/h5,7,11H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid?
2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 278.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-1-(3-methylbutyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62892088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).