4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine

C25H23F5N6O — CID 161355948

About 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine

4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine (PubChem CID 161355948) has the molecular formula C25H23F5N6O and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine
• PubChem CID: 161355948
• Molecular Formula: C25H23F5N6O
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.19
• IUPAC Name: 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine
• SMILES: Cc1cc(C(F)F)n(-c2cc(Cc3c(C)c(-c4ccc(OC(F)(F)F)cc4)nn3CC3CC3)ncn2)n1
• InChI: InChI=1S/C25H23F5N6O/c1-14-9-21(24(26)27)36(33-14)22-11-18(31-13-32-22)10-20-15(2)23(34-35(20)12-16-3-4-16)17-5-7-19(8-6-17)37-25(28,29)30/h5-9,11,13,16,24H,3-4,10,12H2,1-2H3
• InChIKey: VONUZWVAYBJABV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 70.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine?

The IUPAC name of 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine (CID 161355948) is 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine.

What is the SMILES notation for 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine?

The canonical SMILES for 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine is Cc1cc(C(F)F)n(-c2cc(Cc3c(C)c(-c4ccc(OC(F)(F)F)cc4)nn3CC3CC3)ncn2)n1.

What is the InChIKey of 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine?

The InChIKey is VONUZWVAYBJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N6O/c1-14-9-21(24(26)27)36(33-14)22-11-18(31-13-32-22)10-20-15(2)23(34-35(20)12-16-3-4-16)17-5-7-19(8-6-17)37-25(28,29)30/h5-9,11,13,16,24H,3-4,10,12H2,1-2H3.

What are the key properties of 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine?

4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine has a molecular weight of 518.49 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(cyclopropylmethyl)-4-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]methyl]-6-[5-(difluoromethyl)-3-methylpyrazol-1-yl]pyrimidine is sourced from PubChem (CID 161355948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).