methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate

C7H10BrN3O2 — CID 83900206

IUPACmethyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CCN)c1Br
InChIInChI=1S/C7H10BrN3O2/c1-13-7(12)6-5(8)4(2-3-9)10-11-6/h2-3,9H2,1H3,(H,10,11)
InChIKeyJAPKPCZROREICB-UHFFFAOYSA-N
MW248.08 g/mol
LogP0.46
Rot. Bonds3

About methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate

methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate (PubChem CID 83900206) has the molecular formula C7H10BrN3O2 and a molecular weight of 248.08 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
PubChem CID83900206
Molecular FormulaC7H10BrN3O2
Molecular Weight248.08 g/mol
Exact Mass247.00
IUPAC Namemethyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CCN)c1Br
InChIInChI=1S/C7H10BrN3O2/c1-13-7(12)6-5(8)4(2-3-9)10-11-6/h2-3,9H2,1H3,(H,10,11)
InChIKeyJAPKPCZROREICB-UHFFFAOYSA-N
XLogP0.46
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.08
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
CID 165462973
methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
CID 62080110
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221
4-bromo-5-ethyl-1H-pyrazole-3-carboxamide
CID 130118792
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate (CID 83900206) is methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(CCN)c1Br.
What is the InChIKey of methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate?
The InChIKey is JAPKPCZROREICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O2/c1-13-7(12)6-5(8)4(2-3-9)10-11-6/h2-3,9H2,1H3,(H,10,11).
What are the key properties of methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate?
methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate has a molecular weight of 248.08 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 83900206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).