[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C23H20ClF2N3O3 — CID 42004693

IUPAC[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C23H20ClF2N3O3/c1-14-20(15(2)29(28-14)12-16-5-3-4-6-21(16)24)7-8-23(31)32-13-22(30)27-19-10-17(25)9-18(26)11-19/h3-11H,12-13H2,1-2H3,(H,27,30)/b8-7+
InChIKeyYJHRIGHNVXSWKJ-BQYQJAHWSA-N
MW459.88 g/mol
LogP4.67
Rot. Bonds7

About [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 42004693) has the molecular formula C23H20ClF2N3O3 and a molecular weight of 459.88 g/mol. Its IUPAC name is [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID42004693
Molecular FormulaC23H20ClF2N3O3
Molecular Weight459.88 g/mol
Exact Mass459.12
IUPAC Name[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1cc(F)cc(F)c1
InChIInChI=1S/C23H20ClF2N3O3/c1-14-20(15(2)29(28-14)12-16-5-3-4-6-21(16)24)7-8-23(31)32-13-22(30)27-19-10-17(25)9-18(26)11-19/h3-11H,12-13H2,1-2H3,(H,27,30)/b8-7+
InChIKeyYJHRIGHNVXSWKJ-BQYQJAHWSA-N
XLogP4.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 16600958
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 29463473
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
[2-(diethylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40567157
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 3946889
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2078653
2-(2-methylphenoxy)ethyl 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 71953387
2-pyrazol-1-ylethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55995145
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 3386038
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 2551830
2-(4-methoxyphenyl)ethyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 7898275

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 42004693) is [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)Nc1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is YJHRIGHNVXSWKJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H20ClF2N3O3/c1-14-20(15(2)29(28-14)12-16-5-3-4-6-21(16)24)7-8-23(31)32-13-22(30)27-19-10-17(25)9-18(26)11-19/h3-11H,12-13H2,1-2H3,(H,27,30)/b8-7+.
What are the key properties of [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 459.88 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 42004693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).