4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one

C14H17Cl2N3O — CID 61272735

IUPAC4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one
SMILESCCCn1c(CC)c(N)c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2N3O/c1-3-7-18-12(4-2)13(17)14(20)19(18)9-5-6-10(15)11(16)8-9/h5-6,8H,3-4,7,17H2,1-2H3
InChIKeyAKMXAPFMGDTHNV-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.50
Rot. Bonds4

About 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one

4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one (PubChem CID 61272735) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one
PubChem CID61272735
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one
SMILESCCCn1c(CC)c(N)c(=O)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H17Cl2N3O/c1-3-7-18-12(4-2)13(17)14(20)19(18)9-5-6-10(15)11(16)8-9/h5-6,8H,3-4,7,17H2,1-2H3
InChIKeyAKMXAPFMGDTHNV-UHFFFAOYSA-N
XLogP3.50
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one (CID 61272735) is 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one is CCCn1c(CC)c(N)c(=O)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one?
The InChIKey is AKMXAPFMGDTHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-7-18-12(4-2)13(17)14(20)19(18)9-5-6-10(15)11(16)8-9/h5-6,8H,3-4,7,17H2,1-2H3.
What are the key properties of 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one?
4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one has a molecular weight of 314.22 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dichlorophenyl)-5-ethyl-1-propylpyrazol-3-one is sourced from PubChem (CID 61272735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).