methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate

C12H18BrN3O2 — CID 63919116

IUPACmethyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
SMILESCCNC(Cn1cc(Br)cn1)(C(=O)OC)C1CC1
InChIInChI=1S/C12H18BrN3O2/c1-3-14-12(9-4-5-9,11(17)18-2)8-16-7-10(13)6-15-16/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyGAGQBQJFSVZIMR-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.58
Rot. Bonds6

About methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate

methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate (PubChem CID 63919116) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
PubChem CID63919116
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Namemethyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
SMILESCCNC(Cn1cc(Br)cn1)(C(=O)OC)C1CC1
InChIInChI=1S/C12H18BrN3O2/c1-3-14-12(9-4-5-9,11(17)18-2)8-16-7-10(13)6-15-16/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyGAGQBQJFSVZIMR-UHFFFAOYSA-N
XLogP1.58
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propan-1-ol
CID 64809453
methyl 2-cyclopropyl-3-(dimethylamino)-2-(ethylamino)propanoate
CID 63906010
ethyl 3-(4-chloropyrazol-1-yl)-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63921670
methyl 3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-cyclopropyl-2-(ethylamino)propanoate
CID 63911160
methyl 2-cyclopropyl-2-(ethylamino)-3-(2-methylpropoxy)propanoate
CID 63921337
methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231919
methyl 2-cyclopropyl-2-(ethylamino)-3-(N-methylanilino)propanoate
CID 63906606
methyl 2-cyclopropyl-2-(ethylamino)-3-pentan-2-yloxypropanoate
CID 102984449
methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
CID 178121840
ethyl 2-cyclopropyl-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-(ethylamino)propanoate
CID 63921481
2-cyclopropyl-2-(methylamino)-3-(4-phenylpyrazol-1-yl)propanoic acid
CID 63919519
methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919683

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
The IUPAC name of methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate (CID 63919116) is methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate.
What is the SMILES notation for methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
The canonical SMILES for methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate is CCNC(Cn1cc(Br)cn1)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
The InChIKey is GAGQBQJFSVZIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-14-12(9-4-5-9,11(17)18-2)8-16-7-10(13)6-15-16/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate?
methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate has a molecular weight of 316.20 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromopyrazol-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate is sourced from PubChem (CID 63919116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).