1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol

C24H19ClF8N4O3 — CID 167557750

IUPAC1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
SMILESCOc1ccc(-n2ccc(C(F)(F)F)n2)c(CCl)c1F.COc1ccc(-n2ccc(C(F)(F)F)n2)c(CO)c1F
InChIInChI=1S/C12H9ClF4N2O.C12H10F4N2O2/c1-20-9-3-2-8(7(6-13)11(9)14)19-5-4-10(18-19)12(15,16)17;1-20-9-3-2-8(7(6-19)11(9)13)18-5-4-10(17-18)12(14,15)16/h2-5H,6H2,1H3;2-5,19H,6H2,1H3
InChIKeyDFTNUEOIFWWZOV-UHFFFAOYSA-N
MW598.88 g/mol
LogP6.31
Rot. Bonds6

About 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol

1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol (PubChem CID 167557750) has the molecular formula C24H19ClF8N4O3 and a molecular weight of 598.88 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
PubChem CID167557750
Molecular FormulaC24H19ClF8N4O3
Molecular Weight598.88 g/mol
Exact Mass598.10
IUPAC Name1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
SMILESCOc1ccc(-n2ccc(C(F)(F)F)n2)c(CCl)c1F.COc1ccc(-n2ccc(C(F)(F)F)n2)c(CO)c1F
InChIInChI=1S/C12H9ClF4N2O.C12H10F4N2O2/c1-20-9-3-2-8(7(6-13)11(9)14)19-5-4-10(18-19)12(15,16)17;1-20-9-3-2-8(7(6-19)11(9)13)18-5-4-10(17-18)12(14,15)16/h2-5H,6H2,1H3;2-5,19H,6H2,1H3
InChIKeyDFTNUEOIFWWZOV-UHFFFAOYSA-N
XLogP6.31
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.88
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 977051
2,2,2-Trifluoro-1-[5-methoxy-2-(4-methyl-pyrazol-1-yl)-phenyl]-ethanol
CID 66743424
cyclohexyl{3-(methoxymethyl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl}methanol
CID 66777124
cyclohexyl{3-methyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl}methanol
CID 66777475
2-Amino-1-(2-fluoro-6-iodo-3-methoxyphenyl)-2-[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanol
CID 156094885
1-[2-(Chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole
CID 156094922
[2-Fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol
CID 156095335
1-(3-Fluoro-4-methoxy-2-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 156108156
Ethane;1-(3-fluoro-4-methoxy-2-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 156641321
1-(2-Ethyl-3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 161007546
3,5-Difluoro-4-(5-methoxyindazol-2-yl)phenol
CID 161822300
(1-ethylpyrazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol
CID 164718798

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
The IUPAC name of 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol (CID 167557750) is 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol.
What is the SMILES notation for 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
The canonical SMILES for 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol is COc1ccc(-n2ccc(C(F)(F)F)n2)c(CCl)c1F.COc1ccc(-n2ccc(C(F)(F)F)n2)c(CO)c1F.
What is the InChIKey of 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
The InChIKey is DFTNUEOIFWWZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N2O.C12H10F4N2O2/c1-20-9-3-2-8(7(6-13)11(9)14)19-5-4-10(18-19)12(15,16)17;1-20-9-3-2-8(7(6-19)11(9)13)18-5-4-10(17-18)12(14,15)16/h2-5H,6H2,1H3;2-5,19H,6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol?
1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol has a molecular weight of 598.88 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-fluoro-4-methoxyphenyl]-3-(trifluoromethyl)pyrazole;[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanol is sourced from PubChem (CID 167557750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).