ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate

C11H17BrN2O2 — CID 24728986

IUPACethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(CC(C)C)nn1C
InChIInChI=1S/C11H17BrN2O2/c1-5-16-11(15)10-9(12)8(6-7(2)3)13-14(10)4/h7H,5-6H2,1-4H3
InChIKeyHCIHQGZOCCQECK-UHFFFAOYSA-N
MW289.17 g/mol
LogP2.56
Rot. Bonds4

About ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate

ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate (PubChem CID 24728986) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
PubChem CID24728986
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Nameethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(CC(C)C)nn1C
InChIInChI=1S/C11H17BrN2O2/c1-5-16-11(15)10-9(12)8(6-7(2)3)13-14(10)4/h7H,5-6H2,1-4H3
InChIKeyHCIHQGZOCCQECK-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
CID 162639234
ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
CID 165416767
ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carbaldehyde
CID 83912887
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate
CID 163731404
diethyl 1-(2-aminoethyl)-4-bromopyrazole-3,5-dicarboxylate
CID 167201572
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate
CID 155574912
ethyl 5-iodo-3-methyltriazole-4-carboxylate
CID 90298564
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
CID 7174454
ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate
CID 19619969

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate (CID 24728986) is ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(CC(C)C)nn1C.
What is the InChIKey of ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate?
The InChIKey is HCIHQGZOCCQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-5-16-11(15)10-9(12)8(6-7(2)3)13-14(10)4/h7H,5-6H2,1-4H3.
What are the key properties of ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate?
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate has a molecular weight of 289.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 24728986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).