1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone

C18H12BrClN2O2 — CID 1214643

IUPAC1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN2O2/c1-11(23)17-16(18(24)12-5-7-14(20)8-6-12)10-22(21-17)15-4-2-3-13(19)9-15/h2-10H,1H3
InChIKeyPIDPCYIMMYJEFC-UHFFFAOYSA-N
MW403.66 g/mol
LogP4.72
Rot. Bonds4

About 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone

1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone (PubChem CID 1214643) has the molecular formula C18H12BrClN2O2 and a molecular weight of 403.66 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone
PubChem CID1214643
Molecular FormulaC18H12BrClN2O2
Molecular Weight403.66 g/mol
Exact Mass401.98
IUPAC Name1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H12BrClN2O2/c1-11(23)17-16(18(24)12-5-7-14(20)8-6-12)10-22(21-17)15-4-2-3-13(19)9-15/h2-10H,1H3
InChIKeyPIDPCYIMMYJEFC-UHFFFAOYSA-N
XLogP4.72
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.66
LogP ≤ 54.72
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-(4-chlorobenzoyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone (CID 1214643) is 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone?
The InChIKey is PIDPCYIMMYJEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClN2O2/c1-11(23)17-16(18(24)12-5-7-14(20)8-6-12)10-22(21-17)15-4-2-3-13(19)9-15/h2-10H,1H3.
What are the key properties of 1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone?
1-[1-(3-bromophenyl)-4-(4-chlorobenzoyl)pyrazol-3-yl]ethanone has a molecular weight of 403.66 g/mol, XLogP of 4.72, 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-(4-chlorobenzoyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 1214643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).