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

C22H22BrFN6 — CID 159575169

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine
SMILESCCc1c(-c2ccc(F)cc2)nn(C)c1Cc1cc(-n2nc(C)c(Br)c2C)ncn1
InChIInChI=1S/C22H22BrFN6/c1-5-18-19(29(4)28-22(18)15-6-8-16(24)9-7-15)10-17-11-20(26-12-25-17)30-14(3)21(23)13(2)27-30/h6-9,11-12H,5,10H2,1-4H3
InChIKeyMIHSZLAFQUKZCI-UHFFFAOYSA-N
MW469.36 g/mol
LogP4.73
Rot. Bonds5

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

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine (PubChem CID 159575169) has the molecular formula C22H22BrFN6 and a molecular weight of 469.36 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine
PubChem CID159575169
Molecular FormulaC22H22BrFN6
Molecular Weight469.36 g/mol
Exact Mass468.11
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine
SMILESCCc1c(-c2ccc(F)cc2)nn(C)c1Cc1cc(-n2nc(C)c(Br)c2C)ncn1
InChIInChI=1S/C22H22BrFN6/c1-5-18-19(29(4)28-22(18)15-6-8-16(24)9-7-15)10-17-11-20(26-12-25-17)30-14(3)21(23)13(2)27-30/h6-9,11-12H,5,10H2,1-4H3
InChIKeyMIHSZLAFQUKZCI-UHFFFAOYSA-N
XLogP4.73
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-6-[[1-(cyclopropylmethyl)-4-ethyl-3-(4-fluorophenyl)pyrazol-5-yl]methyl]pyrimidine
CID 158868324
ethyl 1-[6-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 149396498
4-(3,5-dimethylpyrazol-1-yl)-6-[[5-(4-fluorophenyl)-4-methoxy-2-methylpyrazol-3-yl]methyl]pyrimidine
CID 160979710
4-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]-6-[4-[(3-fluoroazetidin-1-yl)methyl]-3,5-dimethylpyrazol-1-yl]pyrimidine
CID 159542737
ethyl 1-[6-[[4-ethyl-3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxylate
CID 158985140
1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazolo[4,5-b]pyridine
CID 147047304
4-[4-methoxy-5-[[6-(4-methoxy-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 148787519
1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-3-methylpyrazolo[4,5-c]pyridine
CID 160719944
4-[3,5-dimethyl-4-(trifluoromethyl)pyrazol-1-yl]-6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]methyl]pyrimidine
CID 159989154
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]pyrimidin-4-amine
CID 153410146
1-[6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidin-4-yl]-3,5-dimethylpyrazol-4-ol
CID 159366458
4-[4-(cyclopropylmethoxy)-3,5-dimethylpyrazol-1-yl]-6-[[1-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-methylpyrazol-5-yl]methyl]pyrimidine
CID 159572700

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine (CID 159575169) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine is CCc1c(-c2ccc(F)cc2)nn(C)c1Cc1cc(-n2nc(C)c(Br)c2C)ncn1.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine?
The InChIKey is MIHSZLAFQUKZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN6/c1-5-18-19(29(4)28-22(18)15-6-8-16(24)9-7-15)10-17-11-20(26-12-25-17)30-14(3)21(23)13(2)27-30/h6-9,11-12H,5,10H2,1-4H3.
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine has a molecular weight of 469.36 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-6-[[4-ethyl-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methyl]pyrimidine is sourced from PubChem (CID 159575169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).