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

C10H13N5O3 — CID 107344822

IUPACethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)NCC#N)cc1N
InChIInChI=1S/C10H13N5O3/c1-2-18-10(17)9-7(12)5-15(14-9)6-8(16)13-4-3-11/h5H,2,4,6,12H2,1H3,(H,13,16)
InChIKeyBPXAQRJSKQTMIY-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.72
Rot. Bonds5

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

ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 107344822) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
PubChem CID107344822
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Nameethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC(=O)NCC#N)cc1N
InChIInChI=1S/C10H13N5O3/c1-2-18-10(17)9-7(12)5-15(14-9)6-8(16)13-4-3-11/h5H,2,4,6,12H2,1H3,(H,13,16)
InChIKeyBPXAQRJSKQTMIY-UHFFFAOYSA-N
XLogP-0.72
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344908
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027
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-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
2-(4-aminotriazol-1-yl)-N-(cyanomethyl)acetamide
CID 165479292
methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344720
methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate
CID 107344862
ethyl 4-amino-1-(3-hydroxypropyl)pyrazole-3-carboxylate
CID 107344882
methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
CID 107344698

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate (CID 107344822) is ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(CC(=O)NCC#N)cc1N.
What is the InChIKey of ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The InChIKey is BPXAQRJSKQTMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-2-18-10(17)9-7(12)5-15(14-9)6-8(16)13-4-3-11/h5H,2,4,6,12H2,1H3,(H,13,16).
What are the key properties of ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 251.25 g/mol, XLogP of -0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).