methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

C22H21ClF3N3O4 — CID 154636177

IUPACmethyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)OC)c2C(F)(F)F)C1
InChIInChI=1S/C22H21ClF3N3O4/c1-32-11-21(31)7-12(8-21)29-19(22(24,25)26)15(10-28-29)18-17(20(30)33-2)14(9-27-18)13-5-3-4-6-16(13)23/h3-6,9-10,12,27,31H,7-8,11H2,1-2H3
InChIKeyWICUYUFEJLMLLS-UHFFFAOYSA-N
MW483.87 g/mol
LogP4.72
Rot. Bonds6

About methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate

methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636177) has the molecular formula C22H21ClF3N3O4 and a molecular weight of 483.87 g/mol. Its IUPAC name is methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636177
Molecular FormulaC22H21ClF3N3O4
Molecular Weight483.87 g/mol
Exact Mass483.12
IUPAC Namemethyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)OC)c2C(F)(F)F)C1
InChIInChI=1S/C22H21ClF3N3O4/c1-32-11-21(31)7-12(8-21)29-19(22(24,25)26)15(10-28-29)18-17(20(30)33-2)14(9-27-18)13-5-3-4-6-16(13)23/h3-6,9-10,12,27,31H,7-8,11H2,1-2H3
InChIKeyWICUYUFEJLMLLS-UHFFFAOYSA-N
XLogP4.72
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.87
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
4-[4-[4-(2-chlorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
CID 154636124
4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylic acid
CID 154636126
oxetan-3-yl 4-(2-chloro-6-fluorophenyl)-2-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636127
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxy-3-methylbutyl)-5-methylpyrazol-4-yl]-1H-pyrrole-3-carboxylate
CID 154636143

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636177) is methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is COCC1(O)CC(n2ncc(-c3[nH]cc(-c4ccccc4Cl)c3C(=O)OC)c2C(F)(F)F)C1.
What is the InChIKey of methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is WICUYUFEJLMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O4/c1-32-11-21(31)7-12(8-21)29-19(22(24,25)26)15(10-28-29)18-17(20(30)33-2)14(9-27-18)13-5-3-4-6-16(13)23/h3-6,9-10,12,27,31H,7-8,11H2,1-2H3.
What are the key properties of methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 483.87 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chlorophenyl)-2-[1-[3-hydroxy-3-(methoxymethyl)cyclobutyl]-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).