[4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone

C23H15BrN2O2 — CID 1214673

IUPAC[4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone
SMILESO=C(c1cccc(Br)c1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C23H15BrN2O2/c24-18-11-7-10-17(14-18)22(27)20-15-26(19-12-5-2-6-13-19)25-21(20)23(28)16-8-3-1-4-9-16/h1-15H
InChIKeyGRYFDAVIBGSOPE-UHFFFAOYSA-N
MW431.29 g/mol
LogP5.10
Rot. Bonds5

About [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone

[4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone (PubChem CID 1214673) has the molecular formula C23H15BrN2O2 and a molecular weight of 431.29 g/mol. Its IUPAC name is [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone
PubChem CID1214673
Molecular FormulaC23H15BrN2O2
Molecular Weight431.29 g/mol
Exact Mass430.03
IUPAC Name[4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone
SMILESO=C(c1cccc(Br)c1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1
InChIInChI=1S/C23H15BrN2O2/c24-18-11-7-10-17(14-18)22(27)20-15-26(19-12-5-2-6-13-19)25-21(20)23(28)16-8-3-1-4-9-16/h1-15H
InChIKeyGRYFDAVIBGSOPE-UHFFFAOYSA-N
XLogP5.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.29
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
The IUPAC name of [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone (CID 1214673) is [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
The canonical SMILES for [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone is O=C(c1cccc(Br)c1)c1cn(-c2ccccc2)nc1C(=O)c1ccccc1.
What is the InChIKey of [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
The InChIKey is GRYFDAVIBGSOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN2O2/c24-18-11-7-10-17(14-18)22(27)20-15-26(19-12-5-2-6-13-19)25-21(20)23(28)16-8-3-1-4-9-16/h1-15H.
What are the key properties of [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone?
[4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone has a molecular weight of 431.29 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromobenzoyl)-1-phenylpyrazol-3-yl]-phenylmethanone is sourced from PubChem (CID 1214673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).