3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

C20H18ClF4N3O2 — CID 154636105

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3CO)c2C(F)(F)F)C1
InChIInChI=1S/C20H18ClF4N3O2/c1-19(30)5-10(6-19)28-18(20(23,24)25)12(8-27-28)17-13(9-29)11(7-26-17)16-14(21)3-2-4-15(16)22/h2-4,7-8,10,26,29-30H,5-6,9H2,1H3
InChIKeyJUAUPPYPTAGJME-UHFFFAOYSA-N
MW443.83 g/mol
LogP4.93
Rot. Bonds4

About 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol

3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636105) has the molecular formula C20H18ClF4N3O2 and a molecular weight of 443.83 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636105
Molecular FormulaC20H18ClF4N3O2
Molecular Weight443.83 g/mol
Exact Mass443.10
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3CO)c2C(F)(F)F)C1
InChIInChI=1S/C20H18ClF4N3O2/c1-19(30)5-10(6-19)28-18(20(23,24)25)12(8-27-28)17-13(9-29)11(7-26-17)16-14(21)3-2-4-15(16)22/h2-4,7-8,10,26,29-30H,5-6,9H2,1H3
InChIKeyJUAUPPYPTAGJME-UHFFFAOYSA-N
XLogP4.93
TPSA74.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636105) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is CC1(O)CC(n2ncc(-c3[nH]cc(-c4c(F)cccc4Cl)c3CO)c2C(F)(F)F)C1.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is JUAUPPYPTAGJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O2/c1-19(30)5-10(6-19)28-18(20(23,24)25)12(8-27-28)17-13(9-29)11(7-26-17)16-14(21)3-2-4-15(16)22/h2-4,7-8,10,26,29-30H,5-6,9H2,1H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 443.83 g/mol, XLogP of 4.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(hydroxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).