methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate

C18H19F3N2O2 — CID 118309060

IUPACmethyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1c1cc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H19F3N2O2/c1-11-9-16(22-23(11)13-5-3-12(19)4-6-13)14-7-8-18(20,21)10-15(14)17(24)25-2/h3-6,9,14-15H,7-8,10H2,1-2H3
InChIKeyOPPZULRGFQBYCI-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.01
Rot. Bonds3

About methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate

methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate (PubChem CID 118309060) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate
PubChem CID118309060
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Namemethyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CCC1c1cc(C)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H19F3N2O2/c1-11-9-16(22-23(11)13-5-3-12(19)4-6-13)14-7-8-18(20,21)10-15(14)17(24)25-2/h3-6,9,14-15H,7-8,10H2,1-2H3
InChIKeyOPPZULRGFQBYCI-UHFFFAOYSA-N
XLogP4.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazole-4-acetic acid, 3-methyl-1,5-diphenyl-
CID 619059
6-{2-[5-(4-Fluoro-phenyl)-3-isopropyl-1-phenyl-1H-pyrazol-4-yl]-ethyl}-4-methoxy-tetrahydro-pyran-2-one
CID 44349334
2-(4-(5-p-tolyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)phenyl)acetic acid
CID 17754941
Methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218876
Ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218877
3-[5-Phenyl-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid
CID 177693249
1-(4-Fluorophenyl)-1,4,5,6-tetrahydro-3-cyclopentapyrazole-hexanoic acid methyl ester
CID 14576184
1-(4-Fluorophenyl)-1,4,5,6-tetrahydro-3-cyclopentapyrazole-hexanoic acid
CID 14576185
methyl (Z)-6-[1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]hex-5-enoate
CID 14576228
5-[1-[3-(Trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]pentanoic acid
CID 14576230
6-[1-(4-Fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]hexanoic acid
CID 14576248
3-[1-(4-Fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]propanoic acid
CID 14576249

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate (CID 118309060) is methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate is COC(=O)C1CC(F)(F)CCC1c1cc(C)n(-c2ccc(F)cc2)n1.
What is the InChIKey of methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate?
The InChIKey is OPPZULRGFQBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-11-9-16(22-23(11)13-5-3-12(19)4-6-13)14-7-8-18(20,21)10-15(14)17(24)25-2/h3-6,9,14-15H,7-8,10H2,1-2H3.
What are the key properties of methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate?
methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118309060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).