1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone

C22H15BrN2O2 — CID 1214648

IUPAC1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H15BrN2O2/c1-14(26)21-20(13-25(24-21)19-8-4-7-18(23)12-19)22(27)17-10-9-15-5-2-3-6-16(15)11-17/h2-13H,1H3
InChIKeyBVWGUQMSVNDTLJ-UHFFFAOYSA-N
MW419.28 g/mol
LogP5.22
Rot. Bonds4

About 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone

1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone (PubChem CID 1214648) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone
PubChem CID1214648
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Name1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C22H15BrN2O2/c1-14(26)21-20(13-25(24-21)19-8-4-7-18(23)12-19)22(27)17-10-9-15-5-2-3-6-16(15)11-17/h2-13H,1H3
InChIKeyBVWGUQMSVNDTLJ-UHFFFAOYSA-N
XLogP5.22
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone (CID 1214648) is 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone?
The InChIKey is BVWGUQMSVNDTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c1-14(26)21-20(13-25(24-21)19-8-4-7-18(23)12-19)22(27)17-10-9-15-5-2-3-6-16(15)11-17/h2-13H,1H3.
What are the key properties of 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone?
1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone has a molecular weight of 419.28 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-4-(naphthalene-2-carbonyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 1214648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).