ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

C23H21F2N3O5 — CID 47071352

IUPACethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2)n1
InChIInChI=1S/C23H21F2N3O5/c1-3-32-22(30)18-13-14-28(27-18)17-10-8-16(9-11-17)26-20(29)12-7-15-5-4-6-19(31-2)21(15)33-23(24)25/h4-14,23H,3H2,1-2H3,(H,26,29)/b12-7+
InChIKeyYVXZIXJIVUUYEN-KPKJPENVSA-N
MW457.43 g/mol
LogP4.31
Rot. Bonds9

About ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 47071352) has the molecular formula C23H21F2N3O5 and a molecular weight of 457.43 g/mol. Its IUPAC name is ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID47071352
Molecular FormulaC23H21F2N3O5
Molecular Weight457.43 g/mol
Exact Mass457.14
IUPAC Nameethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2)n1
InChIInChI=1S/C23H21F2N3O5/c1-3-32-22(30)18-13-14-28(27-18)17-10-8-16(9-11-17)26-20(29)12-7-15-5-4-6-19(31-2)21(15)33-23(24)25/h4-14,23H,3H2,1-2H3,(H,26,29)/b12-7+
InChIKeyYVXZIXJIVUUYEN-KPKJPENVSA-N
XLogP4.31
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.31
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

ethyl 1-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate
CID 98745143
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
dimethyl 5-[[(Z)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 97429008
ethyl 4-[3-(2-methoxyphenyl)prop-2-enoylamino]benzoate
CID 887040
(E)-N-(3-acetamido-4-methoxyphenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 35347755
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
(E)-N-(3-acetamido-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 46534566
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525515
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2-methyl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 26701117
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 9191666
(E)-3-(2,3-dimethoxyphenyl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 7551635

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate (CID 47071352) is ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2)n1.
What is the InChIKey of ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is YVXZIXJIVUUYEN-KPKJPENVSA-N. The full InChI is InChI=1S/C23H21F2N3O5/c1-3-32-22(30)18-13-14-28(27-18)17-10-8-16(9-11-17)26-20(29)12-7-15-5-4-6-19(31-2)21(15)33-23(24)25/h4-14,23H,3H2,1-2H3,(H,26,29)/b12-7+.
What are the key properties of ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 457.43 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 47071352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).