3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one

C12H13ClN2O — CID 67712168

IUPAC3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
SMILESCCCC1C(=O)NN=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-2-3-10-11(14-15-12(10)16)8-4-6-9(13)7-5-8/h4-7,10H,2-3H2,1H3,(H,15,16)
InChIKeyVNSOGPVFFGSQEJ-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one

3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one (PubChem CID 67712168) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
PubChem CID67712168
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
SMILESCCCC1C(=O)NN=C1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O/c1-2-3-10-11(14-15-12(10)16)8-4-6-9(13)7-5-8/h4-7,10H,2-3H2,1H3,(H,15,16)
InChIKeyVNSOGPVFFGSQEJ-UHFFFAOYSA-N
XLogP2.59
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one (CID 67712168) is 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one is CCCC1C(=O)NN=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one?
The InChIKey is VNSOGPVFFGSQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-2-3-10-11(14-15-12(10)16)8-4-6-9(13)7-5-8/h4-7,10H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one?
3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one has a molecular weight of 236.70 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 67712168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).