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

C30H25F3N4O4 — CID 17025286

IUPAC2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)n2)cc1OC
InChIInChI=1S/C30H25F3N4O4/c1-38-24-12-10-19(14-26(24)40-3)22-16-23(20-11-13-25(39-2)27(15-20)41-4)37(36-22)29-34-21(18-8-6-5-7-9-18)17-28(35-29)30(31,32)33/h5-17H,1-4H3
InChIKeyTVHYEDQUBBAQTP-UHFFFAOYSA-N
MW562.55 g/mol
LogP6.72
Rot. Bonds8

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

2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine (PubChem CID 17025286) has the molecular formula C30H25F3N4O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
PubChem CID17025286
Molecular FormulaC30H25F3N4O4
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Name2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)n2)cc1OC
InChIInChI=1S/C30H25F3N4O4/c1-38-24-12-10-19(14-26(24)40-3)22-16-23(20-11-13-25(39-2)27(15-20)41-4)37(36-22)29-34-21(18-8-6-5-7-9-18)17-28(35-29)30(31,32)33/h5-17H,1-4H3
InChIKeyTVHYEDQUBBAQTP-UHFFFAOYSA-N
XLogP6.72
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine (CID 17025286) is 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)n2)cc1OC.
What is the InChIKey of 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is TVHYEDQUBBAQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4/c1-38-24-12-10-19(14-26(24)40-3)22-16-23(20-11-13-25(39-2)27(15-20)41-4)37(36-22)29-34-21(18-8-6-5-7-9-18)17-28(35-29)30(31,32)33/h5-17H,1-4H3.
What are the key properties of 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine?
2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 562.55 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17025286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).