ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate

C16H13N3O3 — CID 71854891

IUPACethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C=CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H13N3O3/c1-2-22-16(21)15-13(10-18-19-15)6-7-14(20)12-5-3-4-11(8-12)9-17/h3-8,10H,2H2,1H3,(H,18,19)
InChIKeyVICPJMLFXNRAQC-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.35
Rot. Bonds5

About ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate

ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate (PubChem CID 71854891) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
PubChem CID71854891
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Nameethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1C=CC(=O)c1cccc(C#N)c1
InChIInChI=1S/C16H13N3O3/c1-2-22-16(21)15-13(10-18-19-15)6-7-14(20)12-5-3-4-11(8-12)9-17/h3-8,10H,2H2,1H3,(H,18,19)
InChIKeyVICPJMLFXNRAQC-UHFFFAOYSA-N
XLogP2.35
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-[4-[(E)-3-(3-cyanophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]benzonitrile
CID 56795978
3-[3-(4-butoxyphenyl)prop-2-enoyl]benzonitrile
CID 75891011
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836
lithium;ethyl 4-(3-cyanophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049785
3-[(E)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 25468290
propyl 3-cyanobenzoate
CID 43389575
ethyl (E)-2-(3-cyanophenyl)-3-(dimethylamino)prop-2-enoate
CID 125499734
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzonitrile
CID 52643863
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
ethyl 2-[2-(3-cyanobenzoyl)hydrazinyl]-2-oxoacetate
CID 129246974
3-[(E)-3-(3-bromophenyl)prop-2-enoyl]benzonitrile
CID 52643867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate (CID 71854891) is ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1C=CC(=O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
The InChIKey is VICPJMLFXNRAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-2-22-16(21)15-13(10-18-19-15)6-7-14(20)12-5-3-4-11(8-12)9-17/h3-8,10H,2H2,1H3,(H,18,19).
What are the key properties of ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate has a molecular weight of 295.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-cyanophenyl)-3-oxoprop-1-enyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 71854891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).