4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one

C16H23N3O — CID 61270792

IUPAC4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one
SMILESCCn1c(C(C)(C)C)c(N)c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C16H23N3O/c1-6-18-14(16(3,4)5)13(17)15(20)19(18)12-9-7-8-11(2)10-12/h7-10H,6,17H2,1-5H3
InChIKeySGTVZWJDVDGPQL-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.85
Rot. Bonds2

About 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one

4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one (PubChem CID 61270792) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one
PubChem CID61270792
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one
SMILESCCn1c(C(C)(C)C)c(N)c(=O)n1-c1cccc(C)c1
InChIInChI=1S/C16H23N3O/c1-6-18-14(16(3,4)5)13(17)15(20)19(18)12-9-7-8-11(2)10-12/h7-10H,6,17H2,1-5H3
InChIKeySGTVZWJDVDGPQL-UHFFFAOYSA-N
XLogP2.85
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one (CID 61270792) is 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one is CCn1c(C(C)(C)C)c(N)c(=O)n1-c1cccc(C)c1.
What is the InChIKey of 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one?
The InChIKey is SGTVZWJDVDGPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-6-18-14(16(3,4)5)13(17)15(20)19(18)12-9-7-8-11(2)10-12/h7-10H,6,17H2,1-5H3.
What are the key properties of 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one?
4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one has a molecular weight of 273.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-1-ethyl-2-(3-methylphenyl)pyrazol-3-one is sourced from PubChem (CID 61270792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).