(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide

C27H23N5O2 — CID 18829966

IUPAC(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C27H23N5O2/c1-2-34-25-12-6-9-21(15-25)26-23(19-32(31-26)24-10-4-3-5-11-24)14-22(16-28)27(33)30-18-20-8-7-13-29-17-20/h3-15,17,19H,2,18H2,1H3,(H,30,33)/b22-14+
InChIKeyFFTDYHHBVXAKSZ-HYARGMPZSA-N
MW449.51 g/mol
LogP4.56
Rot. Bonds8

About (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 18829966) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID18829966
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2cccnc2)c1
InChIInChI=1S/C27H23N5O2/c1-2-34-25-12-6-9-21(15-25)26-23(19-32(31-26)24-10-4-3-5-11-24)14-22(16-28)27(33)30-18-20-8-7-13-29-17-20/h3-15,17,19H,2,18H2,1H3,(H,30,33)/b22-14+
InChIKeyFFTDYHHBVXAKSZ-HYARGMPZSA-N
XLogP4.56
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6522055
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806289
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 3693505
2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700033
3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 4699860
N-[1-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 1420861
(E)-N-benzyl-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 6011759

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 18829966) is (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is CCOc1cccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCc2cccnc2)c1.
What is the InChIKey of (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is FFTDYHHBVXAKSZ-HYARGMPZSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-2-34-25-12-6-9-21(15-25)26-23(19-32(31-26)24-10-4-3-5-11-24)14-22(16-28)27(33)30-18-20-8-7-13-29-17-20/h3-15,17,19H,2,18H2,1H3,(H,30,33)/b22-14+.
What are the key properties of (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 449.51 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 18829966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).