5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one

C18H18N2O — CID 15121334

IUPAC5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one
SMILESCn1c(Cc2ccccc2)c(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C18H18N2O/c1-19-16(13-14-9-5-3-6-10-14)17(18(21)20(19)2)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyYECQRHKBXWPPPQ-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.98
Rot. Bonds3

About 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one

5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one (PubChem CID 15121334) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one
PubChem CID15121334
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one
SMILESCn1c(Cc2ccccc2)c(-c2ccccc2)c(=O)n1C
InChIInChI=1S/C18H18N2O/c1-19-16(13-14-9-5-3-6-10-14)17(18(21)20(19)2)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyYECQRHKBXWPPPQ-UHFFFAOYSA-N
XLogP2.98
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one?
The IUPAC name of 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one (CID 15121334) is 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one.
What is the SMILES notation for 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one?
The canonical SMILES for 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one is Cn1c(Cc2ccccc2)c(-c2ccccc2)c(=O)n1C.
What is the InChIKey of 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one?
The InChIKey is YECQRHKBXWPPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-19-16(13-14-9-5-3-6-10-14)17(18(21)20(19)2)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3.
What are the key properties of 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one?
5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one has a molecular weight of 278.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,2-dimethyl-4-phenylpyrazol-3-one is sourced from PubChem (CID 15121334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).