ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate

C24H30N8O6 — CID 165036335

IUPACethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1ccn[nH]1.CCOC(=O)c1ccnn1C(C)C#N.[C-]#[N+]C(C)n1ccc(C(=O)OCC)n1
InChIInChI=1S/2C9H11N3O2.C6H8N2O2/c1-4-14-9(13)8-5-6-12(11-8)7(2)10-3;1-3-14-9(13)8-4-5-11-12(8)7(2)6-10;1-2-10-6(9)5-3-4-7-8-5/h5-7H,4H2,1-2H3;4-5,7H,3H2,1-2H3;3-4H,2H2,1H3,(H,7,8)
InChIKeyNKXKJZZCFXQXOG-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.23
Rot. Bonds8

About ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate

ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (PubChem CID 165036335) has the molecular formula C24H30N8O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
PubChem CID165036335
Molecular FormulaC24H30N8O6
Molecular Weight526.55 g/mol
Exact Mass526.23
IUPAC Nameethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1ccn[nH]1.CCOC(=O)c1ccnn1C(C)C#N.[C-]#[N+]C(C)n1ccc(C(=O)OCC)n1
InChIInChI=1S/2C9H11N3O2.C6H8N2O2/c1-4-14-9(13)8-5-6-12(11-8)7(2)10-3;1-3-14-9(13)8-4-5-11-12(8)7(2)6-10;1-2-10-6(9)5-3-4-7-8-5/h5-7H,4H2,1-2H3;4-5,7H,3H2,1-2H3;3-4H,2H2,1H3,(H,7,8)
InChIKeyNKXKJZZCFXQXOG-UHFFFAOYSA-N
XLogP3.23
TPSA171.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(1-cyanoethyl)pyrazole-3-carboxylate
CID 151969394
acetonitrile;methyl 1-propan-2-ylpyrazole-3-carboxylate;methyl 2-propan-2-ylpyrazole-3-carboxylate;methyl 1H-pyrazole-5-carboxylate
CID 157403011
ethyl 2-propylpyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;sulfur dioxide
CID 165077659
ethyl 1-propan-2-ylpyrazole-3-carboxylate;3-oxabicyclo[3.1.0]hexane
CID 144669788
ethyl 2-[(2S)-1-aminopropan-2-yl]pyrazole-3-carboxylate;hydrochloride
CID 121293307
ethyl 4-iodo-1H-pyrazole-5-carboxylate;ethyl 1H-pyrazole-5-carboxylate
CID 158711948
ethyl 2-[1-(4-methylphenyl)sulfonyloxypropan-2-yl]pyrazole-3-carboxylate
CID 166888921
1-bromo-3-fluorobenzene;ethyl 1-(3-fluorophenyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate;trans-(1S,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
CID 157305665
ethyl 2-[(2R,3S)-3-(dibenzylamino)butan-2-yl]pyrazole-3-carboxylate
CID 170713356
ethyl 2-tert-butylpyrazole-3-carboxylate
CID 56956209
[2-oxo-2-[4-[2-(1H-pyrazole-5-carbonyloxy)acetyl]piperazin-1-yl]ethyl] 1H-pyrazole-5-carboxylate
CID 55646655
ethyl (E)-2-(2-methylpyrazol-3-yl)-3-(1H-pyrazol-5-ylamino)prop-2-enoate
CID 10825303

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate (CID 165036335) is ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is CCOC(=O)c1ccn[nH]1.CCOC(=O)c1ccnn1C(C)C#N.[C-]#[N+]C(C)n1ccc(C(=O)OCC)n1.
What is the InChIKey of ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
The InChIKey is NKXKJZZCFXQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N3O2.C6H8N2O2/c1-4-14-9(13)8-5-6-12(11-8)7(2)10-3;1-3-14-9(13)8-4-5-11-12(8)7(2)6-10;1-2-10-6(9)5-3-4-7-8-5/h5-7H,4H2,1-2H3;4-5,7H,3H2,1-2H3;3-4H,2H2,1H3,(H,7,8).
What are the key properties of ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate?
ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate has a molecular weight of 526.55 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-cyanoethyl)pyrazole-3-carboxylate;ethyl 1-(1-isocyanoethyl)pyrazole-3-carboxylate;ethyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 165036335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).