(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide

C30H22N4O2 — CID 6299761

IUPAC(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C30H22N4O2/c1-36-26-16-14-22(15-17-26)29-24(20-34(33-29)25-10-3-2-4-11-25)18-23(19-31)30(35)32-28-13-7-9-21-8-5-6-12-27(21)28/h2-18,20H,1H3,(H,32,35)/b23-18+
InChIKeyHSPZIZZTAALKQJ-PTGBLXJZSA-N
MW470.53 g/mol
LogP6.25
Rot. Bonds6

About (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide

(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide (PubChem CID 6299761) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
PubChem CID6299761
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cccc3ccccc23)cc1
InChIInChI=1S/C30H22N4O2/c1-36-26-16-14-22(15-17-26)29-24(20-34(33-29)25-10-3-2-4-11-25)18-23(19-31)30(35)32-28-13-7-9-21-8-5-6-12-27(21)28/h2-18,20H,1H3,(H,32,35)/b23-18+
InChIKeyHSPZIZZTAALKQJ-PTGBLXJZSA-N
XLogP6.25
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 5217963
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 6196231
2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3306986
2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5161143
(Z)-N-(2-chlorophenyl)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2424458
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 4213762
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 18269374
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 6178660

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide (CID 6299761) is (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)Nc2cccc3ccccc23)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide?
The InChIKey is HSPZIZZTAALKQJ-PTGBLXJZSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-36-26-16-14-22(15-17-26)29-24(20-34(33-29)25-10-3-2-4-11-25)18-23(19-31)30(35)32-28-13-7-9-21-8-5-6-12-27(21)28/h2-18,20H,1H3,(H,32,35)/b23-18+.
What are the key properties of (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide?
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide has a molecular weight of 470.53 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide is sourced from PubChem (CID 6299761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).