2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid

C13H11BrF2N2O2S — CID 63276470

IUPAC2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)F)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C13H11BrF2N2O2S/c14-9-3-1-8(2-4-9)6-18-11(21-7-12(19)20)5-10(17-18)13(15)16/h1-5,13H,6-7H2,(H,19,20)
InChIKeyMGYFUAPXEHJYFD-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.81
Rot. Bonds6

About 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 63276470) has the molecular formula C13H11BrF2N2O2S and a molecular weight of 377.21 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID63276470
Molecular FormulaC13H11BrF2N2O2S
Molecular Weight377.21 g/mol
Exact Mass375.97
IUPAC Name2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)F)nn1Cc1ccc(Br)cc1
InChIInChI=1S/C13H11BrF2N2O2S/c14-9-3-1-8(2-4-9)6-18-11(21-7-12(19)20)5-10(17-18)13(15)16/h1-5,13H,6-7H2,(H,19,20)
InChIKeyMGYFUAPXEHJYFD-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid (CID 63276470) is 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)F)nn1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is MGYFUAPXEHJYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2S/c14-9-3-1-8(2-4-9)6-18-11(21-7-12(19)20)5-10(17-18)13(15)16/h1-5,13H,6-7H2,(H,19,20).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 377.21 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 63276470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).