5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one

C13H15Cl2N3O — CID 71601246

IUPAC5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)N(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-8(2)18(7-11-6-13(19)17-16-11)12-4-9(14)3-10(15)5-12/h3-6,8H,7H2,1-2H3,(H2,16,17,19)
InChIKeyCAQQTOOIUYTKNQ-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.42
Rot. Bonds4

About 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one

5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601246) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601246
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)N(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H15Cl2N3O/c1-8(2)18(7-11-6-13(19)17-16-11)12-4-9(14)3-10(15)5-12/h3-6,8H,7H2,1-2H3,(H2,16,17,19)
InChIKeyCAQQTOOIUYTKNQ-UHFFFAOYSA-N
XLogP3.42
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601246) is 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one is CC(C)N(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CAQQTOOIUYTKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-8(2)18(7-11-6-13(19)17-16-11)12-4-9(14)3-10(15)5-12/h3-6,8H,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 300.19 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).