ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate

C12H20N4O3 — CID 107345027

IUPACethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCCCNC(=O)Cn1cc(N)c(C(=O)OCC)n1
InChIInChI=1S/C12H20N4O3/c1-3-5-6-14-10(17)8-16-7-9(13)11(15-16)12(18)19-4-2/h7H,3-6,8,13H2,1-2H3,(H,14,17)
InChIKeyCAVVBRVPNVGYEH-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.56
Rot. Bonds7

About ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate

ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 107345027) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
PubChem CID107345027
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCCCNC(=O)Cn1cc(N)c(C(=O)OCC)n1
InChIInChI=1S/C12H20N4O3/c1-3-5-6-14-10(17)8-16-7-9(13)11(15-16)12(18)19-4-2/h7H,3-6,8,13H2,1-2H3,(H,14,17)
InChIKeyCAVVBRVPNVGYEH-UHFFFAOYSA-N
XLogP0.56
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 107345403
ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344908
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344822
4-amino-1-[2-oxo-2-(propylamino)ethyl]pyrazole-3-carboxamide
CID 107345144
ethyl 4-amino-1-[2-(diethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344903
ethyl 4-amino-1-[3-(ethylamino)-3-oxopropyl]pyrazole-3-carboxylate
CID 107344921
ethyl 4-amino-1-(3-hydroxypropyl)pyrazole-3-carboxylate
CID 107344882
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
CID 107344698
N-butyl-2-(4-methylpyrazol-1-yl)acetamide
CID 19526650

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate (CID 107345027) is ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate is CCCCNC(=O)Cn1cc(N)c(C(=O)OCC)n1.
What is the InChIKey of ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The InChIKey is CAVVBRVPNVGYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-5-6-14-10(17)8-16-7-9(13)11(15-16)12(18)19-4-2/h7H,3-6,8,13H2,1-2H3,(H,14,17).
What are the key properties of ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107345027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).