4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

C26H32N4O — CID 18207338

IUPAC4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N4O/c1-18-23(19(2)30(28-18)22-9-7-6-8-10-22)24-25(31)27-15-16-29(24)17-20-11-13-21(14-12-20)26(3,4)5/h6-14,24H,15-17H2,1-5H3,(H,27,31)
InChIKeyPELLAFNFBVYFPT-UHFFFAOYSA-N
MW416.57 g/mol
LogP4.46
Rot. Bonds4

About 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (PubChem CID 18207338) has the molecular formula C26H32N4O and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
PubChem CID18207338
Molecular FormulaC26H32N4O
Molecular Weight416.57 g/mol
Exact Mass416.26
IUPAC Name4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N4O/c1-18-23(19(2)30(28-18)22-9-7-6-8-10-22)24-25(31)27-15-16-29(24)17-20-11-13-21(14-12-20)26(3,4)5/h6-14,24H,15-17H2,1-5H3,(H,27,31)
InChIKeyPELLAFNFBVYFPT-UHFFFAOYSA-N
XLogP4.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (CID 18207338) is 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The InChIKey is PELLAFNFBVYFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O/c1-18-23(19(2)30(28-18)22-9-7-6-8-10-22)24-25(31)27-15-16-29(24)17-20-11-13-21(14-12-20)26(3,4)5/h6-14,24H,15-17H2,1-5H3,(H,27,31).
What are the key properties of 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one has a molecular weight of 416.57 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 18207338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).