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

C30H25F3N4O — CID 17025036

IUPAC4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cccc(C)c4)c(C)c3-c3cccc(C)c3)n2)c1
InChIInChI=1S/C30H25F3N4O/c1-18-8-5-11-22(14-18)27-20(3)28(23-12-6-9-19(2)15-23)37(36-27)29-34-25(17-26(35-29)30(31,32)33)21-10-7-13-24(16-21)38-4/h5-17H,1-4H3
InChIKeyJWZQDKTYEPIEJQ-UHFFFAOYSA-N
MW514.55 g/mol
LogP7.62
Rot. Bonds5

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

4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 17025036) has the molecular formula C30H25F3N4O and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID17025036
Molecular FormulaC30H25F3N4O
Molecular Weight514.55 g/mol
Exact Mass514.20
IUPAC Name4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cccc(C)c4)c(C)c3-c3cccc(C)c3)n2)c1
InChIInChI=1S/C30H25F3N4O/c1-18-8-5-11-22(14-18)27-20(3)28(23-12-6-9-19(2)15-23)37(36-27)29-34-25(17-26(35-29)30(31,32)33)21-10-7-13-24(16-21)38-4/h5-17H,1-4H3
InChIKeyJWZQDKTYEPIEJQ-UHFFFAOYSA-N
XLogP7.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 19586231
4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 19586286
2-[4-ethyl-3,5-bis(4-methoxyphenyl)pyrazol-1-yl]-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025723
2-[3,5-bis(4-methoxyphenyl)-4-methylpyrazol-1-yl]-4-(furan-2-yl)-6-(trifluoromethyl)pyrimidine
CID 19586547
2-(3-methoxy-5-methyl-4-nitropyrazol-1-yl)-4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 15998096
2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
CID 19586497
3,5-bis(3-methoxyphenyl)-4-methyl-1-(4-methylphenyl)pyrazole
CID 19587307
methyl 5-amino-1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,2,4-triazole-3-carboxylate
CID 17253474
4-(3-methoxyphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;dihydrochloride
CID 75530198
4-(3-methoxyphenyl)-2-(3-nitro-1,2,4-triazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 17253473
4-(3-methoxyphenyl)-2-(3-nitropyrazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15994767
2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025725

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine (CID 17025036) is 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(-n3nc(-c4cccc(C)c4)c(C)c3-c3cccc(C)c3)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is JWZQDKTYEPIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O/c1-18-8-5-11-22(14-18)27-20(3)28(23-12-6-9-19(2)15-23)37(36-27)29-34-25(17-26(35-29)30(31,32)33)21-10-7-13-24(16-21)38-4/h5-17H,1-4H3.
What are the key properties of 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 514.55 g/mol, XLogP of 7.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 17025036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).