[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C20H15ClFN3O4S — CID 46805138

IUPAC[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)c1cccs1
InChIInChI=1S/C20H15ClFN3O4S/c1-12-15(19(21)25(24-12)14-6-4-13(22)5-7-14)8-9-18(27)29-11-17(26)23-20(28)16-3-2-10-30-16/h2-10H,11H2,1H3,(H,23,26,28)/b9-8+
InChIKeyYIMCBYZDGZWUGD-CMDGGOBGSA-N
MW447.88 g/mol
LogP3.55
Rot. Bonds6

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 46805138) has the molecular formula C20H15ClFN3O4S and a molecular weight of 447.88 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID46805138
Molecular FormulaC20H15ClFN3O4S
Molecular Weight447.88 g/mol
Exact Mass447.05
IUPAC Name[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)c1cccs1
InChIInChI=1S/C20H15ClFN3O4S/c1-12-15(19(21)25(24-12)14-6-4-13(22)5-7-14)8-9-18(27)29-11-17(26)23-20(28)16-3-2-10-30-16/h2-10H,11H2,1H3,(H,23,26,28)/b9-8+
InChIKeyYIMCBYZDGZWUGD-CMDGGOBGSA-N
XLogP3.55
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.55
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

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 46545064
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
[2-(1-adamantylmethylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 6216508
[2-(3-cyanoanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4856875
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755636
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 41061996
(5-fluoro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 166201250
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492214
(6-chloro-3-pyridinyl)methyl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 31047582

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 46805138) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is YIMCBYZDGZWUGD-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H15ClFN3O4S/c1-12-15(19(21)25(24-12)14-6-4-13(22)5-7-14)8-9-18(27)29-11-17(26)23-20(28)16-3-2-10-30-16/h2-10H,11H2,1H3,(H,23,26,28)/b9-8+.
What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 447.88 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 46805138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).