1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone

C23H33N5O2 — CID 75439929

IUPAC1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
SMILESCC(=O)C1CC(C(=O)N2CCN(C3CCN(C)CC3)C(C)C2)=NN1c1ccccc1
InChIInChI=1S/C23H33N5O2/c1-17-16-26(13-14-27(17)19-9-11-25(3)12-10-19)23(30)21-15-22(18(2)29)28(24-21)20-7-5-4-6-8-20/h4-8,17,19,22H,9-16H2,1-3H3
InChIKeyNBHQTJUTXSMLBJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.84
Rot. Bonds4

About 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone

1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone (PubChem CID 75439929) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
PubChem CID75439929
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
SMILESCC(=O)C1CC(C(=O)N2CCN(C3CCN(C)CC3)C(C)C2)=NN1c1ccccc1
InChIInChI=1S/C23H33N5O2/c1-17-16-26(13-14-27(17)19-9-11-25(3)12-10-19)23(30)21-15-22(18(2)29)28(24-21)20-7-5-4-6-8-20/h4-8,17,19,22H,9-16H2,1-3H3
InChIKeyNBHQTJUTXSMLBJ-UHFFFAOYSA-N
XLogP1.84
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
The IUPAC name of 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone (CID 75439929) is 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone is CC(=O)C1CC(C(=O)N2CCN(C3CCN(C)CC3)C(C)C2)=NN1c1ccccc1.
What is the InChIKey of 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
The InChIKey is NBHQTJUTXSMLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-17-16-26(13-14-27(17)19-9-11-25(3)12-10-19)23(30)21-15-22(18(2)29)28(24-21)20-7-5-4-6-8-20/h4-8,17,19,22H,9-16H2,1-3H3.
What are the key properties of 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone?
1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone has a molecular weight of 411.55 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-methyl-4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone is sourced from PubChem (CID 75439929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).