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

C20H16ClF4N3O3 — CID 154636060

IUPACmethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(O)C2)c1C(F)(F)F
InChIInChI=1S/C20H16ClF4N3O3/c1-31-19(30)16-11(15-13(21)3-2-4-14(15)22)7-26-17(16)12-8-27-28(9-5-10(29)6-9)18(12)20(23,24)25/h2-4,7-10,26,29H,5-6H2,1H3
InChIKeyYSOIPHRFGNEKPP-UHFFFAOYSA-N
MW457.81 g/mol
LogP4.84
Rot. Bonds4

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

methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (PubChem CID 154636060) has the molecular formula C20H16ClF4N3O3 and a molecular weight of 457.81 g/mol. Its IUPAC name is methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
PubChem CID154636060
Molecular FormulaC20H16ClF4N3O3
Molecular Weight457.81 g/mol
Exact Mass457.08
IUPAC Namemethyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(O)C2)c1C(F)(F)F
InChIInChI=1S/C20H16ClF4N3O3/c1-31-19(30)16-11(15-13(21)3-2-4-14(15)22)7-26-17(16)12-8-27-28(9-5-10(29)6-9)18(12)20(23,24)25/h2-4,7-10,26,29H,5-6H2,1H3
InChIKeyYSOIPHRFGNEKPP-UHFFFAOYSA-N
XLogP4.84
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 54.84
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
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
(2R)-1-[4-[4-(2-chloro-6-fluorophenyl)-3-(cyclopropyloxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636093
(2S)-1-[4-[4-(2-chlorophenyl)-3-(2-methoxyethoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 154636098
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-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate (CID 154636060) is methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(O)C2)c1C(F)(F)F.
What is the InChIKey of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is YSOIPHRFGNEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3O3/c1-31-19(30)16-11(15-13(21)3-2-4-14(15)22)7-26-17(16)12-8-27-28(9-5-10(29)6-9)18(12)20(23,24)25/h2-4,7-10,26,29H,5-6H2,1H3.
What are the key properties of methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate?
methyl 4-(2-chloro-6-fluorophenyl)-2-[1-(3-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 457.81 g/mol, XLogP of 4.84, 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-hydroxycyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 154636060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).