1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

C22H20BrClN4O — CID 46947474

IUPAC1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H20BrClN4O/c1-3-20(29)28-19(13-18(26-28)15-9-11-16(23)12-10-15)21-14(2)25-27(22(21)24)17-7-5-4-6-8-17/h4-12,19H,3,13H2,1-2H3
InChIKeyQBXSLEMBPXJTAS-UHFFFAOYSA-N
MW471.79 g/mol
LogP5.68
Rot. Bonds4

About 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 46947474) has the molecular formula C22H20BrClN4O and a molecular weight of 471.79 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID46947474
Molecular FormulaC22H20BrClN4O
Molecular Weight471.79 g/mol
Exact Mass470.05
IUPAC Name1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H20BrClN4O/c1-3-20(29)28-19(13-18(26-28)15-9-11-16(23)12-10-15)21-14(2)25-27(22(21)24)17-7-5-4-6-8-17/h4-12,19H,3,13H2,1-2H3
InChIKeyQBXSLEMBPXJTAS-UHFFFAOYSA-N
XLogP5.68
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.79
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 46947474) is 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is QBXSLEMBPXJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O/c1-3-20(29)28-19(13-18(26-28)15-9-11-16(23)12-10-15)21-14(2)25-27(22(21)24)17-7-5-4-6-8-17/h4-12,19H,3,13H2,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 471.79 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 46947474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).