ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate

C24H19ClFN5O2 — CID 59353481

IUPACethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cccn2)c1
InChIInChI=1S/C24H19ClFN5O2/c1-2-33-22(32)10-7-16-5-3-6-17(13-16)19-15-27-24(30-23(19)31-12-4-11-28-31)29-18-8-9-21(26)20(25)14-18/h3-15H,2H2,1H3,(H,27,29,30)/b10-7+
InChIKeyDGIFMUIEPNRHGD-JXMROGBWSA-N
MW463.90 g/mol
LogP5.44
Rot. Bonds7

About ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate (PubChem CID 59353481) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate
PubChem CID59353481
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Nameethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cccn2)c1
InChIInChI=1S/C24H19ClFN5O2/c1-2-33-22(32)10-7-16-5-3-6-17(13-16)19-15-27-24(30-23(19)31-12-4-11-28-31)29-18-8-9-21(26)20(25)14-18/h3-15H,2H2,1H3,(H,27,29,30)/b10-7+
InChIKeyDGIFMUIEPNRHGD-JXMROGBWSA-N
XLogP5.44
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.90
LogP ≤ 55.44
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate (CID 59353481) is ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2cccn2)c1.
What is the InChIKey of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate?
The InChIKey is DGIFMUIEPNRHGD-JXMROGBWSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-2-33-22(32)10-7-16-5-3-6-17(13-16)19-15-27-24(30-23(19)31-12-4-11-28-31)29-18-8-9-21(26)20(25)14-18/h3-15H,2H2,1H3,(H,27,29,30)/b10-7+.
What are the key properties of ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate has a molecular weight of 463.90 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[2-(3-chloro-4-fluoroanilino)-4-pyrazol-1-ylpyrimidin-5-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 59353481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).