5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one

C10H9Cl2N3O — CID 58453271

IUPAC5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CNc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIInChI=1S/C10H9Cl2N3O/c11-6-1-7(12)3-8(2-6)13-5-9-4-10(16)15-14-9/h1-4,13H,5H2,(H2,14,15,16)
InChIKeyCGMGCTWXFWSVPZ-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.62
Rot. Bonds3

About 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one

5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 58453271) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID58453271
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CNc2cc(Cl)cc(Cl)c2)[nH][nH]1
InChIInChI=1S/C10H9Cl2N3O/c11-6-1-7(12)3-8(2-6)13-5-9-4-10(16)15-14-9/h1-4,13H,5H2,(H2,14,15,16)
InChIKeyCGMGCTWXFWSVPZ-UHFFFAOYSA-N
XLogP2.62
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Chlorophenyl)amino]propanohydrazide
CID 5210680
2-(2-Chloroanilino)acetohydrazide
CID 302653
1-(3-Chloro-phenyl)-pyrazolidin-3-one
CID 767605
5-[(3,5-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 57380943
5-[(4-chloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601102
5-[(3,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601243
5-[(2,4-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601244
5-[(3,5-dichloro-N-ethylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601245
5-[(3,5-dichloro-N-propan-2-ylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601246
5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601248
5-[(N-benzyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601249
5-[(3,5-dichloro-N-methylanilino)methyl]-2-methyl-1H-pyrazol-3-one
CID 71601525

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one (CID 58453271) is 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one is O=c1cc(CNc2cc(Cl)cc(Cl)c2)[nH][nH]1.
What is the InChIKey of 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is CGMGCTWXFWSVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c11-6-1-7(12)3-8(2-6)13-5-9-4-10(16)15-14-9/h1-4,13H,5H2,(H2,14,15,16).
What are the key properties of 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 258.11 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 58453271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).