4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one

C16H23N3O — CID 61271757

IUPAC4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one
SMILESCCCn1c(C(C)C)c(N)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H23N3O/c1-4-10-18-15(12(2)3)14(17)16(20)19(18)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11,17H2,1-3H3
InChIKeyXQKGJPGQVNOYRL-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.81
Rot. Bonds5

About 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one

4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one (PubChem CID 61271757) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one
PubChem CID61271757
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one
SMILESCCCn1c(C(C)C)c(N)c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H23N3O/c1-4-10-18-15(12(2)3)14(17)16(20)19(18)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11,17H2,1-3H3
InChIKeyXQKGJPGQVNOYRL-UHFFFAOYSA-N
XLogP2.81
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one (CID 61271757) is 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one is CCCn1c(C(C)C)c(N)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one?
The InChIKey is XQKGJPGQVNOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-10-18-15(12(2)3)14(17)16(20)19(18)11-13-8-6-5-7-9-13/h5-9,12H,4,10-11,17H2,1-3H3.
What are the key properties of 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one?
4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one has a molecular weight of 273.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one is sourced from PubChem (CID 61271757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).