ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate

C12H18BrN3O2 — CID 162639234

IUPACethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(CN2CCCC2)nn1C
InChIInChI=1S/C12H18BrN3O2/c1-3-18-12(17)11-10(13)9(14-15(11)2)8-16-6-4-5-7-16/h3-8H2,1-2H3
InChIKeyGVPOIUQZUZAYQN-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate

ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate (PubChem CID 162639234) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
PubChem CID162639234
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Nameethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(CN2CCCC2)nn1C
InChIInChI=1S/C12H18BrN3O2/c1-3-18-12(17)11-10(13)9(14-15(11)2)8-16-6-4-5-7-16/h3-8H2,1-2H3
InChIKeyGVPOIUQZUZAYQN-UHFFFAOYSA-N
XLogP1.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate (CID 162639234) is ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(CN2CCCC2)nn1C.
What is the InChIKey of ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate?
The InChIKey is GVPOIUQZUZAYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-18-12(17)11-10(13)9(14-15(11)2)8-16-6-4-5-7-16/h3-8H2,1-2H3.
What are the key properties of ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate?
ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate has a molecular weight of 316.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 162639234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).