(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C23H16ClFN2O2S — CID 3948692

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCc1c(F)cccc1Cl
InChIInChI=1S/C23H16ClFN2O2S/c24-19-8-4-9-20(25)18(19)15-29-22(28)12-11-16-14-27(17-6-2-1-3-7-17)26-23(16)21-10-5-13-30-21/h1-14H,15H2
InChIKeyOMLJEUIWTAYPHA-UHFFFAOYSA-N
MW438.91 g/mol
LogP6.15
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 3948692) has the molecular formula C23H16ClFN2O2S and a molecular weight of 438.91 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID3948692
Molecular FormulaC23H16ClFN2O2S
Molecular Weight438.91 g/mol
Exact Mass438.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCc1c(F)cccc1Cl
InChIInChI=1S/C23H16ClFN2O2S/c24-19-8-4-9-20(25)18(19)15-29-22(28)12-11-16-14-27(17-6-2-1-3-7-17)26-23(16)21-10-5-13-30-21/h1-14H,15H2
InChIKeyOMLJEUIWTAYPHA-UHFFFAOYSA-N
XLogP6.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337
(2-cyanophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3947532
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3587873
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
2-(3-bromophenoxy)ethyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 4672579
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 5137670
(E)-1-(4-ethylpiperazin-4-ium-1-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 9336405
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 3948692) is (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccs1)OCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is OMLJEUIWTAYPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2S/c24-19-8-4-9-20(25)18(19)15-29-22(28)12-11-16-14-27(17-6-2-1-3-7-17)26-23(16)21-10-5-13-30-21/h1-14H,15H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 438.91 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 3948692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).