4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one

C14H18ClN3O — CID 61272328

IUPAC4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one
SMILESCCc1c(N)c(=O)n(-c2ccc(C)c(Cl)c2)n1CC
InChIInChI=1S/C14H18ClN3O/c1-4-12-13(16)14(19)18(17(12)5-2)10-7-6-9(3)11(15)8-10/h6-8H,4-5,16H2,1-3H3
InChIKeyMKVYBUVAXPFARX-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.77
Rot. Bonds3

About 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one

4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one (PubChem CID 61272328) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one
PubChem CID61272328
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one
SMILESCCc1c(N)c(=O)n(-c2ccc(C)c(Cl)c2)n1CC
InChIInChI=1S/C14H18ClN3O/c1-4-12-13(16)14(19)18(17(12)5-2)10-7-6-9(3)11(15)8-10/h6-8H,4-5,16H2,1-3H3
InChIKeyMKVYBUVAXPFARX-UHFFFAOYSA-N
XLogP2.77
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
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-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one?
The IUPAC name of 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one (CID 61272328) is 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one is CCc1c(N)c(=O)n(-c2ccc(C)c(Cl)c2)n1CC.
What is the InChIKey of 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one?
The InChIKey is MKVYBUVAXPFARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-4-12-13(16)14(19)18(17(12)5-2)10-7-6-9(3)11(15)8-10/h6-8H,4-5,16H2,1-3H3.
What are the key properties of 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one?
4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one has a molecular weight of 279.77 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chloro-4-methylphenyl)-1,5-diethylpyrazol-3-one is sourced from PubChem (CID 61272328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).