4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one

C17H25N3O — CID 61271755

IUPAC4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one
SMILESCCCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H25N3O/c1-5-11-19-15(17(2,3)4)14(18)16(21)20(19)12-13-9-7-6-8-10-13/h6-10H,5,11-12,18H2,1-4H3
InChIKeyRLMYWDKXBWLCQT-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.99
Rot. Bonds4

About 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one

4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one (PubChem CID 61271755) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one
PubChem CID61271755
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one
SMILESCCCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H25N3O/c1-5-11-19-15(17(2,3)4)14(18)16(21)20(19)12-13-9-7-6-8-10-13/h6-10H,5,11-12,18H2,1-4H3
InChIKeyRLMYWDKXBWLCQT-UHFFFAOYSA-N
XLogP2.99
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-benzyl-5-tert-butyl-1-methylpyrazol-3-one
CID 43163628
4-amino-2-benzyl-5-propan-2-yl-1-propylpyrazol-3-one
CID 61271757
4-amino-5-tert-butyl-1-ethyl-2-[(3-fluorophenyl)methyl]pyrazol-3-one
CID 63278592
4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one
CID 63278649
4-amino-5-tert-butyl-2-(3-chlorophenyl)-1-propylpyrazol-3-one
CID 61270607
5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
CID 11254336
4-amino-2-(4-bromophenyl)-5-tert-butyl-1-propylpyrazol-3-one
CID 61271371
4-amino-2-[(4-bromophenyl)methyl]-1,5-dipropylpyrazol-3-one
CID 63276465
2-[(4-hydroxyphenyl)methyl]-1-propylindazol-3-one
CID 176906742
4-amino-2-(2-bromophenyl)-5-ethyl-1-propylpyrazol-3-one
CID 61270213
7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
CID 21258190
4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one
CID 61270792

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one (CID 61271755) is 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one is CCCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccccc1.
What is the InChIKey of 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one?
The InChIKey is RLMYWDKXBWLCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-5-11-19-15(17(2,3)4)14(18)16(21)20(19)12-13-9-7-6-8-10-13/h6-10H,5,11-12,18H2,1-4H3.
What are the key properties of 4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one?
4-amino-2-benzyl-5-tert-butyl-1-propylpyrazol-3-one has a molecular weight of 287.41 g/mol, XLogP of 2.99, 4 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-tert-butyl-1-propylpyrazol-3-one is sourced from PubChem (CID 61271755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).