4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine

C22H20F4N6 — CID 159989154

IUPAC4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine
SMILESCc1nn(-c2cc(Cc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)c(C)c1C(F)(F)F
InChIInChI=1S/C22H20F4N6/c1-12-18(30-31(4)21(12)15-5-7-16(23)8-6-15)9-17-10-19(28-11-27-17)32-14(3)20(13(2)29-32)22(24,25)26/h5-8,10-11H,9H2,1-4H3
InChIKeyOGSNGPMBWWPXNW-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.74
Rot. Bonds4

About 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine

4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine (PubChem CID 159989154) has the molecular formula C22H20F4N6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine.

Molecular Properties

Compound Name4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine
PubChem CID159989154
Molecular FormulaC22H20F4N6
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine
SMILESCc1nn(-c2cc(Cc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)c(C)c1C(F)(F)F
InChIInChI=1S/C22H20F4N6/c1-12-18(30-31(4)21(12)15-5-7-16(23)8-6-15)9-17-10-19(28-11-27-17)32-14(3)20(13(2)29-32)22(24,25)26/h5-8,10-11H,9H2,1-4H3
InChIKeyOGSNGPMBWWPXNW-UHFFFAOYSA-N
XLogP4.74
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine?
The IUPAC name of 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine (CID 159989154) is 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine.
What is the SMILES notation for 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine?
The canonical SMILES for 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine is Cc1nn(-c2cc(Cc3nn(C)c(-c4ccc(F)cc4)c3C)ncn2)c(C)c1C(F)(F)F.
What is the InChIKey of 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine?
The InChIKey is OGSNGPMBWWPXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6/c1-12-18(30-31(4)21(12)15-5-7-16(23)8-6-15)9-17-10-19(28-11-27-17)32-14(3)20(13(2)29-32)22(24,25)26/h5-8,10-11H,9H2,1-4H3.
What are the key properties of 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine?
4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine has a molecular weight of 444.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine is sourced from PubChem (CID 159989154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).