ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate

C12H20ClN3O2 — CID 170888793

IUPACethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(CC(N)CC)c1Cl
InChIInChI=1S/C12H20ClN3O2/c1-4-9(14)6-10-8(3)15-16(12(10)13)7-11(17)18-5-2/h9H,4-7,14H2,1-3H3
InChIKeyOVUMVIIFGFDOHQ-UHFFFAOYSA-N
MW273.76 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate

ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate (PubChem CID 170888793) has the molecular formula C12H20ClN3O2 and a molecular weight of 273.76 g/mol. Its IUPAC name is ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate
PubChem CID170888793
Molecular FormulaC12H20ClN3O2
Molecular Weight273.76 g/mol
Exact Mass273.12
IUPAC Nameethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c(CC(N)CC)c1Cl
InChIInChI=1S/C12H20ClN3O2/c1-4-9(14)6-10-8(3)15-16(12(10)13)7-11(17)18-5-2/h9H,4-7,14H2,1-3H3
InChIKeyOVUMVIIFGFDOHQ-UHFFFAOYSA-N
XLogP1.69
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate (CID 170888793) is ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C)c(CC(N)CC)c1Cl.
What is the InChIKey of ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate?
The InChIKey is OVUMVIIFGFDOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O2/c1-4-9(14)6-10-8(3)15-16(12(10)13)7-11(17)18-5-2/h9H,4-7,14H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate?
ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate has a molecular weight of 273.76 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-aminobutyl)-5-chloro-3-methylpyrazol-1-yl]acetate is sourced from PubChem (CID 170888793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).