(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone

C25H30N4O — CID 68986060

IUPAC(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone
SMILESCC(C)(C)n1ncc(C(=O)N2CCNCC2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30N4O/c1-25(2,3)29-23(20-12-8-5-9-13-20)22(18-27-29)24(30)28-15-14-26-17-21(28)16-19-10-6-4-7-11-19/h4-13,18,21,26H,14-17H2,1-3H3
InChIKeyITEZWLPAPDJHOL-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.96
Rot. Bonds4

About (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone

(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone (PubChem CID 68986060) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone
PubChem CID68986060
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone
SMILESCC(C)(C)n1ncc(C(=O)N2CCNCC2Cc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H30N4O/c1-25(2,3)29-23(20-12-8-5-9-13-20)22(18-27-29)24(30)28-15-14-26-17-21(28)16-19-10-6-4-7-11-19/h4-13,18,21,26H,14-17H2,1-3H3
InChIKeyITEZWLPAPDJHOL-UHFFFAOYSA-N
XLogP3.96
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone?
The IUPAC name of (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone (CID 68986060) is (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone?
The canonical SMILES for (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone is CC(C)(C)n1ncc(C(=O)N2CCNCC2Cc2ccccc2)c1-c1ccccc1.
What is the InChIKey of (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone?
The InChIKey is ITEZWLPAPDJHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-25(2,3)29-23(20-12-8-5-9-13-20)22(18-27-29)24(30)28-15-14-26-17-21(28)16-19-10-6-4-7-11-19/h4-13,18,21,26H,14-17H2,1-3H3.
What are the key properties of (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone?
(2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone has a molecular weight of 402.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylpiperazin-1-yl)-(1-tert-butyl-5-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 68986060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).