4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one

C12H14ClN3O — CID 61271547

IUPAC4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one
SMILESCCn1c(C)c(N)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O/c1-3-15-8(2)11(14)12(17)16(15)10-6-4-9(13)5-7-10/h4-7H,3,14H2,1-2H3
InChIKeyBMFXWMFKCGYBTP-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.20
Rot. Bonds2

About 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one

4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one (PubChem CID 61271547) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one
PubChem CID61271547
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one
SMILESCCn1c(C)c(N)c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3O/c1-3-15-8(2)11(14)12(17)16(15)10-6-4-9(13)5-7-10/h4-7H,3,14H2,1-2H3
InChIKeyBMFXWMFKCGYBTP-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one?
The IUPAC name of 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one (CID 61271547) is 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one is CCn1c(C)c(N)c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one?
The InChIKey is BMFXWMFKCGYBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-15-8(2)11(14)12(17)16(15)10-6-4-9(13)5-7-10/h4-7H,3,14H2,1-2H3.
What are the key properties of 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one?
4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one has a molecular weight of 251.72 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chlorophenyl)-1-ethyl-5-methylpyrazol-3-one is sourced from PubChem (CID 61271547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).