4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one

C12H14ClN3O — CID 63276715

IUPAC4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one
SMILESCc1c(N)c(=O)n(Cc2ccccc2Cl)n1C
InChIInChI=1S/C12H14ClN3O/c1-8-11(14)12(17)16(15(8)2)7-9-5-3-4-6-10(9)13/h3-6H,7,14H2,1-2H3
InChIKeyGIUBKORKULSNJZ-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.78
Rot. Bonds2

About 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one

4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one (PubChem CID 63276715) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one
PubChem CID63276715
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one
SMILESCc1c(N)c(=O)n(Cc2ccccc2Cl)n1C
InChIInChI=1S/C12H14ClN3O/c1-8-11(14)12(17)16(15(8)2)7-9-5-3-4-6-10(9)13/h3-6H,7,14H2,1-2H3
InChIKeyGIUBKORKULSNJZ-UHFFFAOYSA-N
XLogP1.78
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one?
The IUPAC name of 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one (CID 63276715) is 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one?
The canonical SMILES for 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one is Cc1c(N)c(=O)n(Cc2ccccc2Cl)n1C.
What is the InChIKey of 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one?
The InChIKey is GIUBKORKULSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-8-11(14)12(17)16(15(8)2)7-9-5-3-4-6-10(9)13/h3-6H,7,14H2,1-2H3.
What are the key properties of 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one?
4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 251.72 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-chlorophenyl)methyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 63276715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).