4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one

C13H16ClN3O — CID 117123339

IUPAC4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1CCCN
InChIInChI=1S/C13H16ClN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8,15H2,1H3
InChIKeyAXLLYGANZQLTEI-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.02
Rot. Bonds4

About 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one

4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 117123339) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID117123339
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2Cl)c(=O)c1CCCN
InChIInChI=1S/C13H16ClN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8,15H2,1H3
InChIKeyAXLLYGANZQLTEI-UHFFFAOYSA-N
XLogP2.02
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-2-(2-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 117123340
2-(2,4-dichlorophenyl)-4-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
CID 134938574
4-amino-2-(2-chlorophenyl)-5-ethyl-1H-pyrazol-3-one
CID 103995000
ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 102538236
4-[(2-chlorophenyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 134909987
3-[1-(2-chlorophenyl)-5-methoxy-3-methylpyrazol-4-yl]propan-1-amine
CID 117123617
5-methyl-2-phenyl-4-(2-sulfanylethyl)-1H-pyrazol-3-one
CID 91083231
2-(2-chlorophenyl)-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one
CID 117123068
4-(3-aminopropyl)-2-(2-fluorophenyl)-3-hydroxy-1H-pyrazol-5-one
CID 117123073
2-(2-chlorophenyl)-4-[(3-chlorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
CID 135981142
ethyl 2-(2-chlorophenyl)-3-oxo-1H-pyrazole-4-carboxylate
CID 58158628
4-(3-aminopropyl)-2-(2-fluorophenyl)-1H-pyrazol-3-one
CID 83896489

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one (CID 117123339) is 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2Cl)c(=O)c1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is AXLLYGANZQLTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,16H,4-5,8,15H2,1H3.
What are the key properties of 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one?
4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 265.74 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 117123339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).