[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C26H23FN4O3 — CID 55523776

IUPAC[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C26H23FN4O3/c1-16-21(17(2)31(30-16)20-11-9-19(27)10-12-20)13-14-25(32)34-18(3)26(33)29-24-8-4-7-23-22(24)6-5-15-28-23/h4-15,18H,1-3H3,(H,29,33)/b14-13+
InChIKeyWZZAKTPLFCMZLQ-BUHFOSPRSA-N
MW458.49 g/mol
LogP4.76
Rot. Bonds6

About [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 55523776) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID55523776
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1cccc2ncccc12
InChIInChI=1S/C26H23FN4O3/c1-16-21(17(2)31(30-16)20-11-9-19(27)10-12-20)13-14-25(32)34-18(3)26(33)29-24-8-4-7-23-22(24)6-5-15-28-23/h4-15,18H,1-3H3,(H,29,33)/b14-13+
InChIKeyWZZAKTPLFCMZLQ-BUHFOSPRSA-N
XLogP4.76
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.76
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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40987317
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55422290
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55458713
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575066
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 55525148
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46622582
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8574959
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881583
[(2R)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8574964
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 55366119
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881452
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881477

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 55523776) is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OC(C)C(=O)Nc1cccc2ncccc12.
What is the InChIKey of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WZZAKTPLFCMZLQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H23FN4O3/c1-16-21(17(2)31(30-16)20-11-9-19(27)10-12-20)13-14-25(32)34-18(3)26(33)29-24-8-4-7-23-22(24)6-5-15-28-23/h4-15,18H,1-3H3,(H,29,33)/b14-13+.
What are the key properties of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 458.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55523776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).