(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C20H16N4O2 — CID 27394923

IUPAC(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C20H16N4O2/c1-26-19-9-5-6-17(11-19)23-20(25)16(12-21)10-15-13-22-24(14-15)18-7-3-2-4-8-18/h2-11,13-14H,1H3,(H,23,25)/b16-10+
InChIKeyDLMQPBPTRZYJBS-MHWRWJLKSA-N
MW344.37 g/mol
LogP3.43
Rot. Bonds5

About (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 27394923) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID27394923
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2cnn(-c3ccccc3)c2)c1
InChIInChI=1S/C20H16N4O2/c1-26-19-9-5-6-17(11-19)23-20(25)16(12-21)10-15-13-22-24(14-15)18-7-3-2-4-8-18/h2-11,13-14H,1H3,(H,23,25)/b16-10+
InChIKeyDLMQPBPTRZYJBS-MHWRWJLKSA-N
XLogP3.43
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.43
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)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27818474
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9030674
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
(E)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(Z)-2-cyano-3-(2-fluorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 51166998
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 27394923) is (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2cnn(-c3ccccc3)c2)c1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DLMQPBPTRZYJBS-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-26-19-9-5-6-17(11-19)23-20(25)16(12-21)10-15-13-22-24(14-15)18-7-3-2-4-8-18/h2-11,13-14H,1H3,(H,23,25)/b16-10+.
What are the key properties of (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 344.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 27394923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).