(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide

C20H17N5O3 — CID 30884925

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccnc2-n2cccn2)ccc1OCC#N
InChIInChI=1S/C20H17N5O3/c1-27-18-14-15(5-7-17(18)28-13-9-21)6-8-19(26)24-16-4-2-10-22-20(16)25-12-3-11-23-25/h2-8,10-12,14H,13H2,1H3,(H,24,26)/b8-6+
InChIKeyITOTUNMGORCRLI-SOFGYWHQSA-N
MW375.39 g/mol
LogP2.83
Rot. Bonds7

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide (PubChem CID 30884925) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
PubChem CID30884925
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cccnc2-n2cccn2)ccc1OCC#N
InChIInChI=1S/C20H17N5O3/c1-27-18-14-15(5-7-17(18)28-13-9-21)6-8-19(26)24-16-4-2-10-22-20(16)25-12-3-11-23-25/h2-8,10-12,14H,13H2,1H3,(H,24,26)/b8-6+
InChIKeyITOTUNMGORCRLI-SOFGYWHQSA-N
XLogP2.83
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 30884903
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 55611611
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 55647282
N-[2-(4-bromopyrazol-1-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75878290
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 55493412
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 7958706
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-fluoro-4-methylphenyl)prop-2-enamide
CID 26683538
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide (CID 30884925) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cccnc2-n2cccn2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide?
The InChIKey is ITOTUNMGORCRLI-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-27-18-14-15(5-7-17(18)28-13-9-21)6-8-19(26)24-16-4-2-10-22-20(16)25-12-3-11-23-25/h2-8,10-12,14H,13H2,1H3,(H,24,26)/b8-6+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide has a molecular weight of 375.39 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-pyrazol-1-yl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 30884925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).