5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one

C16H21Cl2N3O — CID 10991487

IUPAC5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one
SMILESCC(C)n1c(=O)c(-c2c(Cl)cccc2Cl)c(N)n1C(C)(C)C
InChIInChI=1S/C16H21Cl2N3O/c1-9(2)20-15(22)13(14(19)21(20)16(3,4)5)12-10(17)7-6-8-11(12)18/h6-9H,19H2,1-5H3
InChIKeyMKWLFZBSBVUSJW-UHFFFAOYSA-N
MW342.27 g/mol
LogP4.54
Rot. Bonds2

About 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one

5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one (PubChem CID 10991487) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one
PubChem CID10991487
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one
SMILESCC(C)n1c(=O)c(-c2c(Cl)cccc2Cl)c(N)n1C(C)(C)C
InChIInChI=1S/C16H21Cl2N3O/c1-9(2)20-15(22)13(14(19)21(20)16(3,4)5)12-10(17)7-6-8-11(12)18/h6-9H,19H2,1-5H3
InChIKeyMKWLFZBSBVUSJW-UHFFFAOYSA-N
XLogP4.54
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one (CID 10991487) is 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one is CC(C)n1c(=O)c(-c2c(Cl)cccc2Cl)c(N)n1C(C)(C)C.
What is the InChIKey of 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one?
The InChIKey is MKWLFZBSBVUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-9(2)20-15(22)13(14(19)21(20)16(3,4)5)12-10(17)7-6-8-11(12)18/h6-9H,19H2,1-5H3.
What are the key properties of 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one?
5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one has a molecular weight of 342.27 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-4-(2,6-dichlorophenyl)-2-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 10991487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).