1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one

C24H26N4O2 — CID 71946719

IUPAC1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(=O)CCc4ccccc4)CC3)[nH]n2)cc1
InChIInChI=1S/C24H26N4O2/c1-18-7-10-20(11-8-18)21-17-22(26-25-21)24(30)28-15-13-27(14-16-28)23(29)12-9-19-5-3-2-4-6-19/h2-8,10-11,17H,9,12-16H2,1H3,(H,25,26)
InChIKeyJJQDEDMMEKOMNF-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.30
Rot. Bonds5

About 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one

1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 71946719) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID71946719
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C(=O)CCc4ccccc4)CC3)[nH]n2)cc1
InChIInChI=1S/C24H26N4O2/c1-18-7-10-20(11-8-18)21-17-22(26-25-21)24(30)28-15-13-27(14-16-28)23(29)12-9-19-5-3-2-4-6-19/h2-8,10-11,17H,9,12-16H2,1H3,(H,25,26)
InChIKeyJJQDEDMMEKOMNF-UHFFFAOYSA-N
XLogP3.30
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 71946719) is 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)CCc4ccccc4)CC3)[nH]n2)cc1.
What is the InChIKey of 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is JJQDEDMMEKOMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-18-7-10-20(11-8-18)21-17-22(26-25-21)24(30)28-15-13-27(14-16-28)23(29)12-9-19-5-3-2-4-6-19/h2-8,10-11,17H,9,12-16H2,1H3,(H,25,26).
What are the key properties of 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 402.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 71946719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).