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

C27H21F3N4O — CID 19586286

IUPAC4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C27H21F3N4O/c1-16-7-4-9-19(13-16)24-18(3)25(20-10-5-8-17(2)14-20)34(33-24)26-31-21(22-11-6-12-35-22)15-23(32-26)27(28,29)30/h4-15H,1-3H3
InChIKeyYLHKHYSMYZBASK-UHFFFAOYSA-N
MW474.49 g/mol
LogP7.20
Rot. Bonds4

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

4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 19586286) has the molecular formula C27H21F3N4O and a molecular weight of 474.49 g/mol. Its IUPAC name is 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID19586286
Molecular FormulaC27H21F3N4O
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1
InChIInChI=1S/C27H21F3N4O/c1-16-7-4-9-19(13-16)24-18(3)25(20-10-5-8-17(2)14-20)34(33-24)26-31-21(22-11-6-12-35-22)15-23(32-26)27(28,29)30/h4-15H,1-3H3
InChIKeyYLHKHYSMYZBASK-UHFFFAOYSA-N
XLogP7.20
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine (CID 19586286) is 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine is Cc1cccc(-c2nn(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2C)c1.
What is the InChIKey of 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is YLHKHYSMYZBASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O/c1-16-7-4-9-19(13-16)24-18(3)25(20-10-5-8-17(2)14-20)34(33-24)26-31-21(22-11-6-12-35-22)15-23(32-26)27(28,29)30/h4-15H,1-3H3.
What are the key properties of 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine?
4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 474.49 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19586286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).