methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

C21H18ClF4N3O3 — CID 154636179

IUPACmethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF4N3O3/c1-20(31)6-10(7-20)29-18(21(24,25)26)12(9-28-29)17-16(19(30)32-2)11(8-27-17)15-13(22)4-3-5-14(15)23/h3-5,8-10,27,31H,6-7H2,1-2H3
InChIKeyXTPXCILLOSUFEZ-UHFFFAOYSA-N
MW471.84 g/mol
LogP5.23
Rot. Bonds4

About methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636179) has the molecular formula C21H18ClF4N3O3 and a molecular weight of 471.84 g/mol. Its IUPAC name is methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636179
Molecular FormulaC21H18ClF4N3O3
Molecular Weight471.84 g/mol
Exact Mass471.10
IUPAC Namemethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/C21H18ClF4N3O3/c1-20(31)6-10(7-20)29-18(21(24,25)26)12(9-28-29)17-16(19(30)32-2)11(8-27-17)15-13(22)4-3-5-14(15)23/h3-5,8-10,27,31H,6-7H2,1-2H3
InChIKeyXTPXCILLOSUFEZ-UHFFFAOYSA-N
XLogP5.23
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636052
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636058
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636060
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]ethanone
CID 154636069
ethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636072
1-[4-(2-chloro-6-fluorophenyl)-2-[1-[(2R)-2-hydroxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636079
cyclopropyl 4-(2-chlorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636099
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636105
1-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-one
CID 154636115
1-[4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrol-3-yl]-2-methoxyethanone
CID 154636116
ethyl 4-(2-chloro-3-methoxyphenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636118
3-[4-[4-(2-chlorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636120

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636179) is methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.
What is the InChIKey of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is XTPXCILLOSUFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O3/c1-20(31)6-10(7-20)29-18(21(24,25)26)12(9-28-29)17-16(19(30)32-2)11(8-27-17)15-13(22)4-3-5-14(15)23/h3-5,8-10,27,31H,6-7H2,1-2H3.
What are the key properties of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 471.84 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).