ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate

C14H12N6O2 — CID 82589825

IUPACethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2nc3ccccc3[nH]2)c(N)c1C#N
InChIInChI=1S/C14H12N6O2/c1-2-22-13(21)11-8(7-15)12(16)20(19-11)14-17-9-5-3-4-6-10(9)18-14/h3-6H,2,16H2,1H3,(H,17,18)
InChIKeyFCHYGXTXPGWOPQ-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.38
Rot. Bonds3

About ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate

ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate (PubChem CID 82589825) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
PubChem CID82589825
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Nameethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2nc3ccccc3[nH]2)c(N)c1C#N
InChIInChI=1S/C14H12N6O2/c1-2-22-13(21)11-8(7-15)12(16)20(19-11)14-17-9-5-3-4-6-10(9)18-14/h3-6H,2,16H2,1H3,(H,17,18)
InChIKeyFCHYGXTXPGWOPQ-UHFFFAOYSA-N
XLogP1.38
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
ethyl 5-amino-1-(6-chloropyridazin-3-yl)-4-cyanopyrazole-3-carboxylate
CID 11859035
ethyl 5-amino-1-tert-butyl-4-cyanopyrazole-3-carboxylate
CID 82589818
ethyl 5-amino-4-cyano-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxylate
CID 139229205
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 1-(1H-benzimidazol-2-yl)-5-[(benzylamino)methyl]pyrazole-4-carboxylate
CID 118758520
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 5-(1H-benzimidazol-2-ylamino)-1-phenylpyrazole-4-carboxylate
CID 108775865
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
3-(1H-benzimidazol-2-yl)-4-oxophthalazine-1-carboxylic acid
CID 46397573
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
ethyl 5-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-1-(1H-benzimidazol-2-yl)pyrazole-4-carboxylate
CID 45168306

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate (CID 82589825) is ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate is CCOC(=O)c1nn(-c2nc3ccccc3[nH]2)c(N)c1C#N.
What is the InChIKey of ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate?
The InChIKey is FCHYGXTXPGWOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O2/c1-2-22-13(21)11-8(7-15)12(16)20(19-11)14-17-9-5-3-4-6-10(9)18-14/h3-6H,2,16H2,1H3,(H,17,18).
What are the key properties of ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate?
ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(1H-benzimidazol-2-yl)-4-cyanopyrazole-3-carboxylate is sourced from PubChem (CID 82589825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).