4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole

C14H24BrN3 — CID 79451117

IUPAC4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole
SMILESCCn1nc(C)c(Br)c1CC1(CC(C)C)CNC1
InChIInChI=1S/C14H24BrN3/c1-5-18-12(13(15)11(4)17-18)7-14(6-10(2)3)8-16-9-14/h10,16H,5-9H2,1-4H3
InChIKeyMNNCHVNZRVJCQT-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.15
Rot. Bonds5

About 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole

4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole (PubChem CID 79451117) has the molecular formula C14H24BrN3 and a molecular weight of 314.27 g/mol. Its IUPAC name is 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole
PubChem CID79451117
Molecular FormulaC14H24BrN3
Molecular Weight314.27 g/mol
Exact Mass313.12
IUPAC Name4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole
SMILESCCn1nc(C)c(Br)c1CC1(CC(C)C)CNC1
InChIInChI=1S/C14H24BrN3/c1-5-18-12(13(15)11(4)17-18)7-14(6-10(2)3)8-16-9-14/h10,16H,5-9H2,1-4H3
InChIKeyMNNCHVNZRVJCQT-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole?
The IUPAC name of 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole (CID 79451117) is 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole?
The canonical SMILES for 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole is CCn1nc(C)c(Br)c1CC1(CC(C)C)CNC1.
What is the InChIKey of 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole?
The InChIKey is MNNCHVNZRVJCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3/c1-5-18-12(13(15)11(4)17-18)7-14(6-10(2)3)8-16-9-14/h10,16H,5-9H2,1-4H3.
What are the key properties of 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole?
4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole has a molecular weight of 314.27 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole is sourced from PubChem (CID 79451117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).