4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one

C15H20ClN3O — CID 63278649

IUPAC4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c1-15(2,3)13-12(17)14(20)19(18(13)4)9-10-5-7-11(16)8-6-10/h5-8H,9,17H2,1-4H3
InChIKeyZEJLQHWYYINOAD-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.77
Rot. Bonds2

About 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one

4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one (PubChem CID 63278649) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one
PubChem CID63278649
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c1-15(2,3)13-12(17)14(20)19(18(13)4)9-10-5-7-11(16)8-6-10/h5-8H,9,17H2,1-4H3
InChIKeyZEJLQHWYYINOAD-UHFFFAOYSA-N
XLogP2.77
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.77
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-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one (CID 63278649) is 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one is Cn1c(C(C)(C)C)c(N)c(=O)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one?
The InChIKey is ZEJLQHWYYINOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-15(2,3)13-12(17)14(20)19(18(13)4)9-10-5-7-11(16)8-6-10/h5-8H,9,17H2,1-4H3.
What are the key properties of 4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one?
4-amino-5-tert-butyl-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one has a molecular weight of 293.80 g/mol, XLogP of 2.77, 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-2-[(4-chlorophenyl)methyl]-1-methylpyrazol-3-one is sourced from PubChem (CID 63278649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).