4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole

C13H22BrN3 — CID 66466236

IUPAC4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1(CC)CCCN1
InChIInChI=1S/C13H22BrN3/c1-4-13(7-6-8-15-13)9-11-12(14)10(3)16-17(11)5-2/h15H,4-9H2,1-3H3
InChIKeyCSBALTGBCYDKOD-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.05
Rot. Bonds4

About 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole

4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole (PubChem CID 66466236) has the molecular formula C13H22BrN3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole
PubChem CID66466236
Molecular FormulaC13H22BrN3
Molecular Weight300.24 g/mol
Exact Mass299.10
IUPAC Name4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole
SMILESCCn1nc(C)c(Br)c1CC1(CC)CCCN1
InChIInChI=1S/C13H22BrN3/c1-4-13(7-6-8-15-13)9-11-12(14)10(3)16-17(11)5-2/h15H,4-9H2,1-3H3
InChIKeyCSBALTGBCYDKOD-UHFFFAOYSA-N
XLogP3.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-[(2-tert-butylpyrrolidin-2-yl)methyl]-1-ethyl-3-methylpyrazole
CID 66467439
4-bromo-1,3-dimethyl-5-[(2-propylpyrrolidin-2-yl)methyl]pyrazole
CID 66468066
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
CID 79118212
[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66025196
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolan-2-yl]methanamine
CID 83173761
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]thiolane-2-carboxylic acid
CID 83173593
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569367
4-bromo-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-1,3-diethylpyrazole
CID 66466489
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-ethylazepane
CID 79117007
4-bromo-1-ethyl-3-methyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]pyrazole
CID 79451117
4-chloro-1,3-diethyl-5-[[2-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrazole
CID 66466758
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722016

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole?
The IUPAC name of 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole (CID 66466236) is 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole.
What is the SMILES notation for 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole?
The canonical SMILES for 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole is CCn1nc(C)c(Br)c1CC1(CC)CCCN1.
What is the InChIKey of 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole?
The InChIKey is CSBALTGBCYDKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3/c1-4-13(7-6-8-15-13)9-11-12(14)10(3)16-17(11)5-2/h15H,4-9H2,1-3H3.
What are the key properties of 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole?
4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole has a molecular weight of 300.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole is sourced from PubChem (CID 66466236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).