2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine

C21H26N4 — CID 118430448

IUPAC2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(-n2nc(CC(C)C)c(Cc3ccccc3)c2C)nc1
InChIInChI=1S/C21H26N4/c1-5-17-13-22-21(23-14-17)25-16(4)19(20(24-25)11-15(2)3)12-18-9-7-6-8-10-18/h6-10,13-15H,5,11-12H2,1-4H3
InChIKeyXOIYQHKYZZURHX-UHFFFAOYSA-N
MW334.47 g/mol
LogP4.32
Rot. Bonds6

About 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine

2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine (PubChem CID 118430448) has the molecular formula C21H26N4 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine
PubChem CID118430448
Molecular FormulaC21H26N4
Molecular Weight334.47 g/mol
Exact Mass334.22
IUPAC Name2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(-n2nc(CC(C)C)c(Cc3ccccc3)c2C)nc1
InChIInChI=1S/C21H26N4/c1-5-17-13-22-21(23-14-17)25-16(4)19(20(24-25)11-15(2)3)12-18-9-7-6-8-10-18/h6-10,13-15H,5,11-12H2,1-4H3
InChIKeyXOIYQHKYZZURHX-UHFFFAOYSA-N
XLogP4.32
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine (CID 118430448) is 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine is CCc1cnc(-n2nc(CC(C)C)c(Cc3ccccc3)c2C)nc1.
What is the InChIKey of 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine?
The InChIKey is XOIYQHKYZZURHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4/c1-5-17-13-22-21(23-14-17)25-16(4)19(20(24-25)11-15(2)3)12-18-9-7-6-8-10-18/h6-10,13-15H,5,11-12H2,1-4H3.
What are the key properties of 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine?
2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine has a molecular weight of 334.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 118430448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).