2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

C31H27F3N4O3 — CID 17025723

IUPAC2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCc1c(-c2ccc(OC)cc2)nn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)c1-c1ccc(OC)cc1
InChIInChI=1S/C31H27F3N4O3/c1-5-25-28(19-9-13-22(39-2)14-10-19)37-38(29(25)20-11-15-23(40-3)16-12-20)30-35-26(18-27(36-30)31(32,33)34)21-7-6-8-24(17-21)41-4/h6-18H,5H2,1-4H3
InChIKeyKWJBAGAPPWZSAR-UHFFFAOYSA-N
MW560.58 g/mol
LogP7.27
Rot. Bonds8

About 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 17025723) has the molecular formula C31H27F3N4O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID17025723
Molecular FormulaC31H27F3N4O3
Molecular Weight560.58 g/mol
Exact Mass560.20
IUPAC Name2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCc1c(-c2ccc(OC)cc2)nn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)c1-c1ccc(OC)cc1
InChIInChI=1S/C31H27F3N4O3/c1-5-25-28(19-9-13-22(39-2)14-10-19)37-38(29(25)20-11-15-23(40-3)16-12-20)30-35-26(18-27(36-30)31(32,33)34)21-7-6-8-24(17-21)41-4/h6-18H,5H2,1-4H3
InChIKeyKWJBAGAPPWZSAR-UHFFFAOYSA-N
XLogP7.27
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 17025723) is 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is CCc1c(-c2ccc(OC)cc2)nn(-c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)c1-c1ccc(OC)cc1.
What is the InChIKey of 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is KWJBAGAPPWZSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O3/c1-5-25-28(19-9-13-22(39-2)14-10-19)37-38(29(25)20-11-15-23(40-3)16-12-20)30-35-26(18-27(36-30)31(32,33)34)21-7-6-8-24(17-21)41-4/h6-18H,5H2,1-4H3.
What are the key properties of 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 560.58 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17025723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).