ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate

C14H22N4O2 — CID 107344862

IUPACethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCCCC(C)(C)C#N)cc1N
InChIInChI=1S/C14H22N4O2/c1-4-20-13(19)12-11(16)9-18(17-12)8-6-5-7-14(2,3)10-15/h9H,4-8,16H2,1-3H3
InChIKeyXPOJZIUJYFNZKI-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.36
Rot. Bonds7

About ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate

ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate (PubChem CID 107344862) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate
PubChem CID107344862
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Nameethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CCCCC(C)(C)C#N)cc1N
InChIInChI=1S/C14H22N4O2/c1-4-20-13(19)12-11(16)9-18(17-12)8-6-5-7-14(2,3)10-15/h9H,4-8,16H2,1-3H3
InChIKeyXPOJZIUJYFNZKI-UHFFFAOYSA-N
XLogP2.36
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
ethyl 4-amino-1-(3-hydroxypropyl)pyrazole-3-carboxylate
CID 107344882
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344822
ethyl 4-amino-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 107345048
ethyl 4-amino-1-[3-(ethylamino)-3-oxopropyl]pyrazole-3-carboxylate
CID 107344921
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
ethyl 4-amino-1-[2-(diethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344903
ethyl 4-amino-1-[2-(2-cyanoethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344908
ethyl 4-amino-1-(2-methylbutyl)pyrazole-3-carboxylate
CID 107344838
ethyl 4-amino-1-(3-amino-2-methyl-3-oxopropyl)pyrazole-3-carboxylate
CID 107345022
methyl 4-amino-1-(5-hydroxypentyl)pyrazole-3-carboxylate
CID 107344620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate (CID 107344862) is ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CCCCC(C)(C)C#N)cc1N.
What is the InChIKey of ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate?
The InChIKey is XPOJZIUJYFNZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-4-20-13(19)12-11(16)9-18(17-12)8-6-5-7-14(2,3)10-15/h9H,4-8,16H2,1-3H3.
What are the key properties of ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate?
ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate has a molecular weight of 278.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(5-cyano-5-methylhexyl)pyrazole-3-carboxylate is sourced from PubChem (CID 107344862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).