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

C33H31F3N4O5 — CID 17025725

IUPAC2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCc1c(-c2ccc(OC)c(OC)c2)nn(-c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H31F3N4O5/c1-7-23-30(20-10-14-25(42-3)27(16-20)44-5)39-40(31(23)21-11-15-26(43-4)28(17-21)45-6)32-37-24(18-29(38-32)33(34,35)36)19-8-12-22(41-2)13-9-19/h8-18H,7H2,1-6H3
InChIKeyJDJJJKIVICRJDE-UHFFFAOYSA-N
MW620.63 g/mol
LogP7.29
Rot. Bonds10

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

2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 17025725) has the molecular formula C33H31F3N4O5 and a molecular weight of 620.63 g/mol. Its IUPAC name is 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID17025725
Molecular FormulaC33H31F3N4O5
Molecular Weight620.63 g/mol
Exact Mass620.22
IUPAC Name2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCCc1c(-c2ccc(OC)c(OC)c2)nn(-c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H31F3N4O5/c1-7-23-30(20-10-14-25(42-3)27(16-20)44-5)39-40(31(23)21-11-15-26(43-4)28(17-21)45-6)32-37-24(18-29(38-32)33(34,35)36)19-8-12-22(41-2)13-9-19/h8-18H,7H2,1-6H3
InChIKeyJDJJJKIVICRJDE-UHFFFAOYSA-N
XLogP7.29
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025723
4-(4-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 19586231
2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 17025286
4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 17025036
2-[3,5-bis(4-methoxyphenyl)-4-methylpyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine
CID 19586547
4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15993278
3,5-bis(3,4-dimethoxyphenyl)-4-ethyl-1-[(4-methylphenyl)methyl]pyrazole
CID 17025034
4-ethyl-3,5-bis(4-methoxyphenyl)-1-phenylpyrazole
CID 19586817
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-1-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-methylpyrazolo[5,4-b]pyridine
CID 19916331
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
4-ethyl-1-(4-methoxyphenyl)-3,5-diphenylpyrazole
CID 10808049

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 17025725) is 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is CCc1c(-c2ccc(OC)c(OC)c2)nn(-c2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is JDJJJKIVICRJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O5/c1-7-23-30(20-10-14-25(42-3)27(16-20)44-5)39-40(31(23)21-11-15-26(43-4)28(17-21)45-6)32-37-24(18-29(38-32)33(34,35)36)19-8-12-22(41-2)13-9-19/h8-18H,7H2,1-6H3.
What are the key properties of 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 620.63 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17025725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).