5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one

C17H23Cl2N3O — CID 54179043

IUPAC5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one
SMILESCCC(C)n1c(=O)c(-c2c(Cl)cccc2Cl)c(N)n1C(C)(C)C
InChIInChI=1S/C17H23Cl2N3O/c1-6-10(2)21-16(23)14(15(20)22(21)17(3,4)5)13-11(18)8-7-9-12(13)19/h7-10H,6,20H2,1-5H3
InChIKeyPAMVBOPRRGQVNQ-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.93
Rot. Bonds3

About 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one

5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one (PubChem CID 54179043) has the molecular formula C17H23Cl2N3O and a molecular weight of 356.30 g/mol. Its IUPAC name is 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one
PubChem CID54179043
Molecular FormulaC17H23Cl2N3O
Molecular Weight356.30 g/mol
Exact Mass355.12
IUPAC Name5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one
SMILESCCC(C)n1c(=O)c(-c2c(Cl)cccc2Cl)c(N)n1C(C)(C)C
InChIInChI=1S/C17H23Cl2N3O/c1-6-10(2)21-16(23)14(15(20)22(21)17(3,4)5)13-11(18)8-7-9-12(13)19/h7-10H,6,20H2,1-5H3
InChIKeyPAMVBOPRRGQVNQ-UHFFFAOYSA-N
XLogP4.93
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one?
The IUPAC name of 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one (CID 54179043) is 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one.
What is the SMILES notation for 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one?
The canonical SMILES for 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one is CCC(C)n1c(=O)c(-c2c(Cl)cccc2Cl)c(N)n1C(C)(C)C.
What is the InChIKey of 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one?
The InChIKey is PAMVBOPRRGQVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2N3O/c1-6-10(2)21-16(23)14(15(20)22(21)17(3,4)5)13-11(18)8-7-9-12(13)19/h7-10H,6,20H2,1-5H3.
What are the key properties of 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one?
5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one has a molecular weight of 356.30 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-butan-2-yl-1-tert-butyl-4-(2,6-dichlorophenyl)pyrazol-3-one is sourced from PubChem (CID 54179043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).