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

C21H20ClF4N3O2 — CID 154636163

IUPAC3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/C21H20ClF4N3O2/c1-20(30)6-11(7-20)29-19(21(24,25)26)13(9-28-29)18-14(10-31-2)12(8-27-18)17-15(22)4-3-5-16(17)23/h3-5,8-9,11,27,30H,6-7,10H2,1-2H3
InChIKeyLSKQYAFVZKEYEE-UHFFFAOYSA-N
MW457.86 g/mol
LogP5.59
Rot. Bonds5

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

3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 154636163) has the molecular formula C21H20ClF4N3O2 and a molecular weight of 457.86 g/mol. Its IUPAC name is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
PubChem CID154636163
Molecular FormulaC21H20ClF4N3O2
Molecular Weight457.86 g/mol
Exact Mass457.12
IUPAC Name3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
SMILESCOCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/C21H20ClF4N3O2/c1-20(30)6-11(7-20)29-19(21(24,25)26)13(9-28-29)18-14(10-31-2)12(8-27-18)17-15(22)4-3-5-16(17)23/h3-5,8-9,11,27,30H,6-7,10H2,1-2H3
InChIKeyLSKQYAFVZKEYEE-UHFFFAOYSA-N
XLogP5.59
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.86
LogP ≤ 55.59
H-Bond Donors ≤ 52
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-(methoxymethyl)-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-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol (CID 154636163) is 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is COCc1c(-c2c(F)cccc2Cl)c[nH]c1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.
What is the InChIKey of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is LSKQYAFVZKEYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF4N3O2/c1-20(30)6-11(7-20)29-19(21(24,25)26)13(9-28-29)18-14(10-31-2)12(8-27-18)17-15(22)4-3-5-16(17)23/h3-5,8-9,11,27,30H,6-7,10H2,1-2H3.
What are the key properties of 3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol?
3-[4-[4-(2-chloro-6-fluorophenyl)-3-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 457.86 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 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-(methoxymethyl)-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 154636163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).