1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

C22H26N4O2 — CID 172895728

IUPAC1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2n[nH]c3c2CCCC3)C(Cc2ccccc2)C1
InChIInChI=1S/C22H26N4O2/c1-2-20(27)25-12-13-26(17(15-25)14-16-8-4-3-5-9-16)22(28)21-18-10-6-7-11-19(18)23-24-21/h2-5,8-9,17H,1,6-7,10-15H2,(H,23,24)
InChIKeyWAPPZDXGRPOGRG-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.37
Rot. Bonds4

About 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one

1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 172895728) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID172895728
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2n[nH]c3c2CCCC3)C(Cc2ccccc2)C1
InChIInChI=1S/C22H26N4O2/c1-2-20(27)25-12-13-26(17(15-25)14-16-8-4-3-5-9-16)22(28)21-18-10-6-7-11-19(18)23-24-21/h2-5,8-9,17H,1,6-7,10-15H2,(H,23,24)
InChIKeyWAPPZDXGRPOGRG-UHFFFAOYSA-N
XLogP2.37
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 172895728) is 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2n[nH]c3c2CCCC3)C(Cc2ccccc2)C1.
What is the InChIKey of 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WAPPZDXGRPOGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-2-20(27)25-12-13-26(17(15-25)14-16-8-4-3-5-9-16)22(28)21-18-10-6-7-11-19(18)23-24-21/h2-5,8-9,17H,1,6-7,10-15H2,(H,23,24).
What are the key properties of 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one?
1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 378.48 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172895728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).