(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate

C14H12N4O3 — CID 7927625

IUPAC(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C14H12N4O3/c1-8(16)10(6-15)12(19)7-21-14(20)13-9-4-2-3-5-11(9)17-18-13/h2-5,10,16H,7H2,1H3,(H,17,18)/b16-8+
InChIKeyJSKMHCPXYFHBMX-LZYBPNLTSA-N
MW284.28 g/mol
LogP1.47
Rot. Bonds5

About (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate

(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate (PubChem CID 7927625) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
PubChem CID7927625
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC Name(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate
SMILES[H]/N=C(\C)C(C#N)C(=O)COC(=O)c1n[nH]c2ccccc12
InChIInChI=1S/C14H12N4O3/c1-8(16)10(6-15)12(19)7-21-14(20)13-9-4-2-3-5-11(9)17-18-13/h2-5,10,16H,7H2,1H3,(H,17,18)/b16-8+
InChIKeyJSKMHCPXYFHBMX-LZYBPNLTSA-N
XLogP1.47
TPSA119.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1H-indazole-3-carboxylate
CID 8010193
3-methylbutyl 1H-indazole-3-carboxylate
CID 46638341
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288144
(3-cyano-4-imino-2-oxopentyl) 2-(2-cyanophenyl)sulfanylbenzoate
CID 7937021
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-methylfuran-3-carboxylate
CID 7530696
[2-(diethylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534560
(3-cyano-4-imino-2-oxopentyl) 2-(2-methoxyphenoxy)acetate
CID 7762052
[(3S)-3-cyano-4-imino-2-oxopentyl] 2-(2-methylphenyl)sulfanylacetate
CID 7152392
(3-cyano-4-imino-2-oxopentyl) 3-bromo-4-methoxybenzoate
CID 7530683
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
(3-cyano-4-imino-2-oxopentyl) 6-methoxy-2-phenylquinoline-4-carboxylate
CID 7132345
(3-cyano-4-imino-2-oxopentyl) 2-(4-fluorophenyl)acetate
CID 7932944

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate?
The IUPAC name of (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate (CID 7927625) is (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate.
What is the SMILES notation for (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate?
The canonical SMILES for (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate is [H]/N=C(\C)C(C#N)C(=O)COC(=O)c1n[nH]c2ccccc12.
What is the InChIKey of (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate?
The InChIKey is JSKMHCPXYFHBMX-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-8(16)10(6-15)12(19)7-21-14(20)13-9-4-2-3-5-11(9)17-18-13/h2-5,10,16H,7H2,1H3,(H,17,18)/b16-8+.
What are the key properties of (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate?
(3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate has a molecular weight of 284.28 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-imino-2-oxopentyl) 1H-indazole-3-carboxylate is sourced from PubChem (CID 7927625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).