(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C22H19ClN4O3 — CID 55480637

IUPAC(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)ccc1OCC#N
InChIInChI=1S/C22H19ClN4O3/c1-15-12-21(27(26-15)18-5-3-4-17(23)14-18)25-22(28)9-7-16-6-8-19(30-11-10-24)20(13-16)29-2/h3-9,12-14H,11H2,1-2H3,(H,25,28)/b9-7+
InChIKeyDSAKIDCFOCFGMD-VQHVLOKHSA-N
MW422.87 g/mol
LogP4.40
Rot. Bonds7

About (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 55480637) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID55480637
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)ccc1OCC#N
InChIInChI=1S/C22H19ClN4O3/c1-15-12-21(27(26-15)18-5-3-4-17(23)14-18)25-22(28)9-7-16-6-8-19(30-11-10-24)20(13-16)29-2/h3-9,12-14H,11H2,1-2H3,(H,25,28)/b9-7+
InChIKeyDSAKIDCFOCFGMD-VQHVLOKHSA-N
XLogP4.40
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55377766
(E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 41242121
3-chloro-N'-[3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]benzohydrazide
CID 4806020
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 136604032
(E)-N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9217710
N-[2-(4-chlorophenyl)ethyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 78768351
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9495594
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 55480637) is (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)ccc1OCC#N.
What is the InChIKey of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is DSAKIDCFOCFGMD-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-15-12-21(27(26-15)18-5-3-4-17(23)14-18)25-22(28)9-7-16-6-8-19(30-11-10-24)20(13-16)29-2/h3-9,12-14H,11H2,1-2H3,(H,25,28)/b9-7+.
What are the key properties of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 422.87 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 55480637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).