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

C22H23FN6O — CID 157348418

IUPAC4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine
SMILESCOc1c(C)nn(-c2cc(Cc3c(C)nn(-c4ccc(F)cc4)c3C)ncn2)c1C
InChIInChI=1S/C22H23FN6O/c1-13-20(15(3)28(26-13)19-8-6-17(23)7-9-19)10-18-11-21(25-12-24-18)29-16(4)22(30-5)14(2)27-29/h6-9,11-12H,10H2,1-5H3
InChIKeyBHGAEXZACCULLL-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.82
Rot. Bonds5

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

4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine (PubChem CID 157348418) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine
PubChem CID157348418
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine
SMILESCOc1c(C)nn(-c2cc(Cc3c(C)nn(-c4ccc(F)cc4)c3C)ncn2)c1C
InChIInChI=1S/C22H23FN6O/c1-13-20(15(3)28(26-13)19-8-6-17(23)7-9-19)10-18-11-21(25-12-24-18)29-16(4)22(30-5)14(2)27-29/h6-9,11-12H,10H2,1-5H3
InChIKeyBHGAEXZACCULLL-UHFFFAOYSA-N
XLogP3.82
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine?
The IUPAC name of 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine (CID 157348418) is 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine is COc1c(C)nn(-c2cc(Cc3c(C)nn(-c4ccc(F)cc4)c3C)ncn2)c1C.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine?
The InChIKey is BHGAEXZACCULLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-13-20(15(3)28(26-13)19-8-6-17(23)7-9-19)10-18-11-21(25-12-24-18)29-16(4)22(30-5)14(2)27-29/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine?
4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine has a molecular weight of 406.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidine is sourced from PubChem (CID 157348418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).