ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate

C12H20N4O3 — CID 107345053

IUPACethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate
SMILESCCCNC(=O)C(C)n1cc(N)c(C(=O)OCC)n1
InChIInChI=1S/C12H20N4O3/c1-4-6-14-11(17)8(3)16-7-9(13)10(15-16)12(18)19-5-2/h7-8H,4-6,13H2,1-3H3,(H,14,17)
InChIKeyYDIUZBNKTPVCOD-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.73
Rot. Bonds6

About ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate

ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate (PubChem CID 107345053) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate
PubChem CID107345053
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate
SMILESCCCNC(=O)C(C)n1cc(N)c(C(=O)OCC)n1
InChIInChI=1S/C12H20N4O3/c1-4-6-14-11(17)8(3)16-7-9(13)10(15-16)12(18)19-5-2/h7-8H,4-6,13H2,1-3H3,(H,14,17)
InChIKeyYDIUZBNKTPVCOD-UHFFFAOYSA-N
XLogP0.73
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-1-pentan-2-ylpyrazole-3-carboxylate
CID 107891686
ethyl 4-amino-1-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)pyrazole-3-carboxylate
CID 107344871
4-amino-1-[1-(ethylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 107344274
2-(4-amino-3-methoxycarbonylpyrazol-1-yl)propanoic acid
CID 107344703
2-(4-amino-3-methylpyrazol-1-yl)-N-ethylpropanamide
CID 165472875
4-amino-1-[1-(2-methylpropylamino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 107344126
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027
ethyl 4-amino-1-(2-methylbutyl)pyrazole-3-carboxylate
CID 107344838
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
4-amino-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-3-carboxamide
CID 107345162
ethyl 4-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrazole-3-carboxylate
CID 107345022
ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate (CID 107345053) is ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate is CCCNC(=O)C(C)n1cc(N)c(C(=O)OCC)n1.
What is the InChIKey of ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate?
The InChIKey is YDIUZBNKTPVCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-6-14-11(17)8(3)16-7-9(13)10(15-16)12(18)19-5-2/h7-8H,4-6,13H2,1-3H3,(H,14,17).
What are the key properties of ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[1-oxo-1-(propylamino)propan-2-yl]pyrazole-3-carboxylate is sourced from PubChem (CID 107345053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).