(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide

C17H16N4O — CID 18269615

IUPAC(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H16N4O/c1-2-8-19-17(22)16(10-18)9-15-11-20-21(13-15)12-14-6-4-3-5-7-14/h2-7,9,11,13H,1,8,12H2,(H,19,22)/b16-9+
InChIKeyKZIGPPQREFYTIH-CXUHLZMHSA-N
MW292.34 g/mol
LogP2.14
Rot. Bonds6

About (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide

(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide (PubChem CID 18269615) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
PubChem CID18269615
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H16N4O/c1-2-8-19-17(22)16(10-18)9-15-11-20-21(13-15)12-14-6-4-3-5-7-14/h2-7,9,11,13H,1,8,12H2,(H,19,22)/b16-9+
InChIKeyKZIGPPQREFYTIH-CXUHLZMHSA-N
XLogP2.14
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9333800
N-benzyl-3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 72685386
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 51237396
3-[1-(2-chloroethyl)pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 72685316
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
2-cyano-3-[4-(N-phenylanilino)phenyl]-N-prop-2-enylprop-2-enamide
CID 3427777
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 24542427
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 8000357
(E)-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 24542355
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide (CID 18269615) is (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1.
What is the InChIKey of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
The InChIKey is KZIGPPQREFYTIH-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-8-19-17(22)16(10-18)9-15-11-20-21(13-15)12-14-6-4-3-5-7-14/h2-7,9,11,13H,1,8,12H2,(H,19,22)/b16-9+.
What are the key properties of (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide?
(E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide has a molecular weight of 292.34 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylpyrazol-4-yl)-2-cyano-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 18269615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).