1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone

C23H25N5O3S — CID 17253433

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O3S/c1-17-21(28(30)31)23(25-24-17)32-16-20(29)26-12-14-27(15-13-26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3,(H,24,25)
InChIKeyYISQYTPZGVQYCZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.65
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone (PubChem CID 17253433) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
PubChem CID17253433
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone
SMILESCc1[nH]nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H25N5O3S/c1-17-21(28(30)31)23(25-24-17)32-16-20(29)26-12-14-27(15-13-26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3,(H,24,25)
InChIKeyYISQYTPZGVQYCZ-UHFFFAOYSA-N
XLogP3.65
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone (CID 17253433) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone is Cc1[nH]nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
The InChIKey is YISQYTPZGVQYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-17-21(28(30)31)23(25-24-17)32-16-20(29)26-12-14-27(15-13-26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,22H,12-16H2,1H3,(H,24,25).
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone has a molecular weight of 451.55 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 17253433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).