ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate

C16H12N4O4 — CID 44596143

IUPACethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C(=O)c2cc3ccccc3[nH]2)c(=O)c1C#N
InChIInChI=1S/C16H12N4O4/c1-2-24-16(23)13-10(8-17)14(21)20(19-13)15(22)12-7-9-5-3-4-6-11(9)18-12/h3-7,18-19H,2H2,1H3
InChIKeyMBFILRZEWWFLED-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.39
Rot. Bonds3

About ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate

ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 44596143) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID44596143
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Nameethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(C(=O)c2cc3ccccc3[nH]2)c(=O)c1C#N
InChIInChI=1S/C16H12N4O4/c1-2-24-16(23)13-10(8-17)14(21)20(19-13)15(22)12-7-9-5-3-4-6-11(9)18-12/h3-7,18-19H,2H2,1H3
InChIKeyMBFILRZEWWFLED-UHFFFAOYSA-N
XLogP1.39
TPSA120.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
5-(aminomethyl)-2-(1H-indole-2-carbonyl)-1H-pyrazol-3-one
CID 112536611
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
butyl 1H-indole-2-carboxylate
CID 54052397
ethyl 5-(2-cyanoethyl)-1H-indole-2-carboxylate
CID 70096807
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
ethyl 2-[1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]acetate
CID 70848389
ethyl 2-[4-(1H-indole-2-carbonylamino)anilino]-2-oxoacetate
CID 127044923
ethyl 3-cyano-4-oxo-1H-pyridine-2-carboxylate
CID 131027939
N-(cyanomethyl)-1H-indole-2-carboxamide
CID 61260784
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9451057
ethyl 2-(4-cyano-3-methyl-1-oxo-5H-pyrido[1,2-a]benzimidazol-2-yl)acetate
CID 23033591

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate (CID 44596143) is ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(C(=O)c2cc3ccccc3[nH]2)c(=O)c1C#N.
What is the InChIKey of ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is MBFILRZEWWFLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-2-24-16(23)13-10(8-17)14(21)20(19-13)15(22)12-7-9-5-3-4-6-11(9)18-12/h3-7,18-19H,2H2,1H3.
What are the key properties of ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 324.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(1H-indole-2-carbonyl)-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 44596143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).