4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine

C17H13F5N4O — CID 175766158

IUPAC4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
SMILESCOc1cc(-n2cc(C(F)F)cn2)nc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F5N4O/c1-27-15-7-14(26-9-11(8-23-26)16(18)19)24-13(25-15)6-10-3-2-4-12(5-10)17(20,21)22/h2-5,7-9,16H,6H2,1H3
InChIKeyXASZIIBTYGBSDC-UHFFFAOYSA-N
MW384.31 g/mol
LogP4.22
Rot. Bonds5

About 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine

4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine (PubChem CID 175766158) has the molecular formula C17H13F5N4O and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
PubChem CID175766158
Molecular FormulaC17H13F5N4O
Molecular Weight384.31 g/mol
Exact Mass384.10
IUPAC Name4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
SMILESCOc1cc(-n2cc(C(F)F)cn2)nc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F5N4O/c1-27-15-7-14(26-9-11(8-23-26)16(18)19)24-13(25-15)6-10-3-2-4-12(5-10)17(20,21)22/h2-5,7-9,16H,6H2,1H3
InChIKeyXASZIIBTYGBSDC-UHFFFAOYSA-N
XLogP4.22
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
4,6-dichloro-5-iodo-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 66316212
N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966
5-chloro-4-methoxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 117232554
4-(trifluoromethyl)-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-amine
CID 58040029
2-chloro-4-propyl-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58040421
2-chloro-4-ethoxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58039427
ethoxy-dimethoxy-[2-[3-(trifluoromethyl)phenyl]ethyl]silane
CID 90171970
1,1,1-trifluoro-N-methyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 66468158
5-iodo-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-thiadiazole
CID 102618418
N-ethyl-1-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 65195617

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine?
The IUPAC name of 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine (CID 175766158) is 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine.
What is the SMILES notation for 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine?
The canonical SMILES for 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine is COc1cc(-n2cc(C(F)F)cn2)nc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine?
The InChIKey is XASZIIBTYGBSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N4O/c1-27-15-7-14(26-9-11(8-23-26)16(18)19)24-13(25-15)6-10-3-2-4-12(5-10)17(20,21)22/h2-5,7-9,16H,6H2,1H3.
What are the key properties of 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine?
4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine has a molecular weight of 384.31 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)pyrazol-1-yl]-6-methoxy-2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine is sourced from PubChem (CID 175766158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).