[5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol

C13H13ClF2N2OS — CID 20699666

IUPAC[5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
SMILESCn1nc(C(F)F)c(CO)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF2N2OS/c1-18-13(10(6-19)11(17-18)12(15)16)20-7-8-2-4-9(14)5-3-8/h2-5,12,19H,6-7H2,1H3
InChIKeyLYDSGLUBUHERBB-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.80
Rot. Bonds5

About [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol

[5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol (PubChem CID 20699666) has the molecular formula C13H13ClF2N2OS and a molecular weight of 318.78 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
PubChem CID20699666
Molecular FormulaC13H13ClF2N2OS
Molecular Weight318.78 g/mol
Exact Mass318.04
IUPAC Name[5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol
SMILESCn1nc(C(F)F)c(CO)c1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClF2N2OS/c1-18-13(10(6-19)11(17-18)12(15)16)20-7-8-2-4-9(14)5-3-8/h2-5,12,19H,6-7H2,1H3
InChIKeyLYDSGLUBUHERBB-UHFFFAOYSA-N
XLogP3.80
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?
The IUPAC name of [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol (CID 20699666) is [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol.
What is the SMILES notation for [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?
The canonical SMILES for [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol is Cn1nc(C(F)F)c(CO)c1SCc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?
The InChIKey is LYDSGLUBUHERBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2OS/c1-18-13(10(6-19)11(17-18)12(15)16)20-7-8-2-4-9(14)5-3-8/h2-5,12,19H,6-7H2,1H3.
What are the key properties of [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol?
[5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol has a molecular weight of 318.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methylsulfanyl]-3-(difluoromethyl)-1-methylpyrazol-4-yl]methanol is sourced from PubChem (CID 20699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).