[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone

C23H16ClFN2O2 — CID 1472275

IUPAC[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIInChI=1S/C23H16ClFN2O2/c24-20-7-4-8-21(25)19(20)15-29-18-11-9-16(10-12-18)22-13-14-27(26-22)23(28)17-5-2-1-3-6-17/h1-14H,15H2
InChIKeyVZXQIXHVLXYVHC-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.61
Rot. Bonds5

About [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone

[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone (PubChem CID 1472275) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone
PubChem CID1472275
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Name[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1
InChIInChI=1S/C23H16ClFN2O2/c24-20-7-4-8-21(25)19(20)15-29-18-11-9-16(10-12-18)22-13-14-27(26-22)23(28)17-5-2-1-3-6-17/h1-14H,15H2
InChIKeyVZXQIXHVLXYVHC-UHFFFAOYSA-N
XLogP5.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone?
The IUPAC name of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone (CID 1472275) is [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1ccc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1.
What is the InChIKey of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone?
The InChIKey is VZXQIXHVLXYVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c24-20-7-4-8-21(25)19(20)15-29-18-11-9-16(10-12-18)22-13-14-27(26-22)23(28)17-5-2-1-3-6-17/h1-14H,15H2.
What are the key properties of [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone?
[3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone has a molecular weight of 406.84 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]pyrazol-1-yl]-phenylmethanone is sourced from PubChem (CID 1472275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).