2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine

C21H16BrFN4 — CID 66632350

IUPAC2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
SMILESCc1ccc(-c2c(Br)c(-c3ncccn3)nn2Cc2ccccc2F)cc1
InChIInChI=1S/C21H16BrFN4/c1-14-7-9-15(10-8-14)20-18(22)19(21-24-11-4-12-25-21)26-27(20)13-16-5-2-3-6-17(16)23/h2-12H,13H2,1H3
InChIKeyNJUIVNYQPOWGME-UHFFFAOYSA-N
MW423.29 g/mol
LogP5.27
Rot. Bonds4

About 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine

2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine (PubChem CID 66632350) has the molecular formula C21H16BrFN4 and a molecular weight of 423.29 g/mol. Its IUPAC name is 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
PubChem CID66632350
Molecular FormulaC21H16BrFN4
Molecular Weight423.29 g/mol
Exact Mass422.05
IUPAC Name2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
SMILESCc1ccc(-c2c(Br)c(-c3ncccn3)nn2Cc2ccccc2F)cc1
InChIInChI=1S/C21H16BrFN4/c1-14-7-9-15(10-8-14)20-18(22)19(21-24-11-4-12-25-21)26-27(20)13-16-5-2-3-6-17(16)23/h2-12H,13H2,1H3
InChIKeyNJUIVNYQPOWGME-UHFFFAOYSA-N
XLogP5.27
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.29
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(2-fluorophenyl)methyl]-4-isocyano-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
CID 88594335
2-[1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine
CID 68642170
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole
CID 17025643
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
3-[(2-fluorophenyl)methyl]-6-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869492
[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4-methylpyrimidin-5-yl] hydrogen carbonate
CID 66613961
[4-[5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]methanol
CID 130250193
1-[(2-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 172850572
4-[5-(4-bromo-2-pyridinyl)-1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-thiazole
CID 69094013
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-N-methylpyrimidine-4,5,6-triamine
CID 131874918
6-(4-bromophenyl)-2-[(2-fluorophenyl)methyl]pyridazin-3-one
CID 7663425
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
The IUPAC name of 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine (CID 66632350) is 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine.
What is the SMILES notation for 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
The canonical SMILES for 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine is Cc1ccc(-c2c(Br)c(-c3ncccn3)nn2Cc2ccccc2F)cc1.
What is the InChIKey of 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
The InChIKey is NJUIVNYQPOWGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN4/c1-14-7-9-15(10-8-14)20-18(22)19(21-24-11-4-12-25-21)26-27(20)13-16-5-2-3-6-17(16)23/h2-12H,13H2,1H3.
What are the key properties of 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine?
2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine has a molecular weight of 423.29 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-[(2-fluorophenyl)methyl]-5-(4-methylphenyl)pyrazol-3-yl]pyrimidine is sourced from PubChem (CID 66632350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).