2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one

C12H13ClN2O — CID 14231215

IUPAC2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C12H13ClN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyDVTXGPXPELOENN-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.23
Rot. Bonds3

About 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one

2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one (PubChem CID 14231215) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one
PubChem CID14231215
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C12H13ClN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-7H,2-3,8H2,1H3
InChIKeyDVTXGPXPELOENN-UHFFFAOYSA-N
XLogP3.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one (CID 14231215) is 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one is CCCC1=NN(c2ccc(Cl)cc2)C(=O)C1.
What is the InChIKey of 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one?
The InChIKey is DVTXGPXPELOENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-3-10-8-12(16)15(14-10)11-6-4-9(13)5-7-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one?
2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one has a molecular weight of 236.70 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 14231215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).