4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one

C11H12ClN3O — CID 4715329

IUPAC4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one
SMILESNCCc1c(-c2cccc(Cl)c2)[nH][nH]c1=O
InChIInChI=1S/C11H12ClN3O/c12-8-3-1-2-7(6-8)10-9(4-5-13)11(16)15-14-10/h1-3,6H,4-5,13H2,(H2,14,15,16)
InChIKeyRRRIOKRJWOOFTH-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.52
Rot. Bonds3

About 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one (PubChem CID 4715329) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one
PubChem CID4715329
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one
SMILESNCCc1c(-c2cccc(Cl)c2)[nH][nH]c1=O
InChIInChI=1S/C11H12ClN3O/c12-8-3-1-2-7(6-8)10-9(4-5-13)11(16)15-14-10/h1-3,6H,4-5,13H2,(H2,14,15,16)
InChIKeyRRRIOKRJWOOFTH-UHFFFAOYSA-N
XLogP1.52
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one (CID 4715329) is 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one is NCCc1c(-c2cccc(Cl)c2)[nH][nH]c1=O.
What is the InChIKey of 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is RRRIOKRJWOOFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-8-3-1-2-7(6-8)10-9(4-5-13)11(16)15-14-10/h1-3,6H,4-5,13H2,(H2,14,15,16).
What are the key properties of 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 237.69 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-(3-chlorophenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4715329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).