(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

C21H16N3O3- — CID 9340835

IUPAC(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(=O)[O-])c1
InChIInChI=1S/C21H17N3O3/c1-27-19-9-5-8-16(11-19)20-18(10-17(12-22)21(25)26)14-24(23-20)13-15-6-3-2-4-7-15/h2-11,14H,13H2,1H3,(H,25,26)/p-1/b17-10+
InChIKeyUTBJGEZHKXLIIE-LICLKQGHSA-M
MW358.38 g/mol
LogP2.26
Rot. Bonds6

About (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 9340835) has the molecular formula C21H16N3O3- and a molecular weight of 358.38 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID9340835
Molecular FormulaC21H16N3O3-
Molecular Weight358.38 g/mol
Exact Mass358.12
IUPAC Name(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOc1cccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(=O)[O-])c1
InChIInChI=1S/C21H17N3O3/c1-27-19-9-5-8-16(11-19)20-18(10-17(12-22)21(25)26)14-24(23-20)13-15-6-3-2-4-7-15/h2-11,14H,13H2,1H3,(H,25,26)/p-1/b17-10+
InChIKeyUTBJGEZHKXLIIE-LICLKQGHSA-M
XLogP2.26
TPSA90.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
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-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
CID 9187736
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
CID 74274578
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
N-[(Z)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 9142622
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
(Z)-1-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-(4-methylpiperazin-1-yl)methanimine
CID 9142774
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (CID 9340835) is (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is COc1cccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(=O)[O-])c1.
What is the InChIKey of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is UTBJGEZHKXLIIE-LICLKQGHSA-M. The full InChI is InChI=1S/C21H17N3O3/c1-27-19-9-5-8-16(11-19)20-18(10-17(12-22)21(25)26)14-24(23-20)13-15-6-3-2-4-7-15/h2-11,14H,13H2,1H3,(H,25,26)/p-1/b17-10+.
What are the key properties of (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 358.38 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 9340835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).