1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone

C22H21ClF2N2O2 — CID 86666815

IUPAC1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)=O)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C22H21ClF2N2O2/c1-5-29-14(4)27-11-16(10-26-27)21-12(2)20(23)9-19(13(3)28)22(21)15-6-17(24)8-18(25)7-15/h6-11,14H,5H2,1-4H3
InChIKeyIHDNBGFCTYJLFX-UHFFFAOYSA-N
MW418.87 g/mol
LogP6.21
Rot. Bonds6

About 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone

1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone (PubChem CID 86666815) has the molecular formula C22H21ClF2N2O2 and a molecular weight of 418.87 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone
PubChem CID86666815
Molecular FormulaC22H21ClF2N2O2
Molecular Weight418.87 g/mol
Exact Mass418.13
IUPAC Name1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone
SMILESCCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)=O)c2-c2cc(F)cc(F)c2)cn1
InChIInChI=1S/C22H21ClF2N2O2/c1-5-29-14(4)27-11-16(10-26-27)21-12(2)20(23)9-19(13(3)28)22(21)15-6-17(24)8-18(25)7-15/h6-11,14H,5H2,1-4H3
InChIKeyIHDNBGFCTYJLFX-UHFFFAOYSA-N
XLogP6.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.87
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone (CID 86666815) is 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone is CCOC(C)n1cc(-c2c(C)c(Cl)cc(C(C)=O)c2-c2cc(F)cc(F)c2)cn1.
What is the InChIKey of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone?
The InChIKey is IHDNBGFCTYJLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O2/c1-5-29-14(4)27-11-16(10-26-27)21-12(2)20(23)9-19(13(3)28)22(21)15-6-17(24)8-18(25)7-15/h6-11,14H,5H2,1-4H3.
What are the key properties of 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone?
1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone has a molecular weight of 418.87 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,5-difluorophenyl)-3-[1-(1-ethoxyethyl)pyrazol-4-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 86666815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).