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

C22H22ClN3O4 — CID 55377766

IUPAC(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O4/c1-14-10-20(26(25-14)17-7-5-6-16(23)13-17)24-21(27)9-8-15-11-18(28-2)22(30-4)19(12-15)29-3/h5-13H,1-4H3,(H,24,27)/b9-8+
InChIKeyIPNAINFGXWYPDP-CMDGGOBGSA-N
MW427.89 g/mol
LogP4.51
Rot. Bonds7

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

(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 55377766) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID55377766
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)cc(OC)c1OC
InChIInChI=1S/C22H22ClN3O4/c1-14-10-20(26(25-14)17-7-5-6-16(23)13-17)24-21(27)9-8-15-11-18(28-2)22(30-4)19(12-15)29-3/h5-13H,1-4H3,(H,24,27)/b9-8+
InChIKeyIPNAINFGXWYPDP-CMDGGOBGSA-N
XLogP4.51
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.51
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-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55480637
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
(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
(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
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5012911
N-(3-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 716117
(E)-N-[2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6151720
(E)-N-[2-(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 135928105
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 55480827
4-chloro-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]benzamide
CID 2352147
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
(E)-N-(5-chloro-2-pyridinyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807662

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 55377766) is (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2cccc(Cl)c2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is IPNAINFGXWYPDP-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-14-10-20(26(25-14)17-7-5-6-16(23)13-17)24-21(27)9-8-15-11-18(28-2)22(30-4)19(12-15)29-3/h5-13H,1-4H3,(H,24,27)/b9-8+.
What are the key properties of (E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 427.89 g/mol, XLogP of 4.51, 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-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55377766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).