1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol

C18H13Cl2F3N2O — CID 174657968

IUPAC1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol
SMILESCc1[nH]nc(C(C)(O)c2c(F)cc(F)cc2Cl)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H13Cl2F3N2O/c1-8-15(11-4-3-9(21)5-12(11)19)17(25-24-8)18(2,26)16-13(20)6-10(22)7-14(16)23/h3-7,26H,1-2H3,(H,24,25)
InChIKeyPDBXUFWELMKDOB-UHFFFAOYSA-N
MW401.22 g/mol
LogP5.37
Rot. Bonds3

About 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol

1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol (PubChem CID 174657968) has the molecular formula C18H13Cl2F3N2O and a molecular weight of 401.22 g/mol. Its IUPAC name is 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol.

Molecular Properties

Compound Name1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol
PubChem CID174657968
Molecular FormulaC18H13Cl2F3N2O
Molecular Weight401.22 g/mol
Exact Mass400.04
IUPAC Name1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol
SMILESCc1[nH]nc(C(C)(O)c2c(F)cc(F)cc2Cl)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C18H13Cl2F3N2O/c1-8-15(11-4-3-9(21)5-12(11)19)17(25-24-8)18(2,26)16-13(20)6-10(22)7-14(16)23/h3-7,26H,1-2H3,(H,24,25)
InChIKeyPDBXUFWELMKDOB-UHFFFAOYSA-N
XLogP5.37
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

alpha,alpha-Bis(4-chlorophenyl)-1H-pyrazole-3-methanol
CID 13672683
[4-(4-chlorophenyl)-1H-pyrazol-5-yl](4-fluorophenyl)phenylmethanol
CID 56689253
[3-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazol-4-yl]methanol
CID 59694381
1-[3-(2-fluoro-4-methylphenyl)-4-phenyl-1H-pyrazol-5-yl]ethanol
CID 67388747
[2-chloro-6-(trifluoromethyl)phenyl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanol
CID 122454551
1-(4-chloro-2,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol
CID 174646284
1-(2-bromo-4-fluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol
CID 174657979
1-[3-(2,6-dichlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(2,4-difluorophenyl)ethanol
CID 174693083
1-(2,4-difluorophenyl)-1-[3-(2,6-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanol
CID 174693163
1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]-1-(2,4-difluorophenyl)ethanol
CID 174840562
1-(2-chloro-4-fluorophenyl)-1-(5-methyl-1H-pyrazol-3-yl)ethanol
CID 174841030
1-[3-(2,4-dichlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(2,4-difluorophenyl)ethanol
CID 175278176

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol?
The IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol (CID 174657968) is 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol.
What is the SMILES notation for 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol?
The canonical SMILES for 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol is Cc1[nH]nc(C(C)(O)c2c(F)cc(F)cc2Cl)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol?
The InChIKey is PDBXUFWELMKDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O/c1-8-15(11-4-3-9(21)5-12(11)19)17(25-24-8)18(2,26)16-13(20)6-10(22)7-14(16)23/h3-7,26H,1-2H3,(H,24,25).
What are the key properties of 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol?
1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol has a molecular weight of 401.22 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-difluorophenyl)-1-[4-(2-chloro-4-fluorophenyl)-5-methyl-1H-pyrazol-3-yl]ethanol is sourced from PubChem (CID 174657968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).