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

C13H13Cl2N3O — CID 71601248

IUPAC5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CN(c2cc(Cl)cc(Cl)c2)C2CC2)[nH][nH]1
InChIInChI=1S/C13H13Cl2N3O/c14-8-3-9(15)5-12(4-8)18(11-1-2-11)7-10-6-13(19)17-16-10/h3-6,11H,1-2,7H2,(H2,16,17,19)
InChIKeyIPOXKSQMQSTIQN-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.18
Rot. Bonds4

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

5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601248) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601248
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1cc(CN(c2cc(Cl)cc(Cl)c2)C2CC2)[nH][nH]1
InChIInChI=1S/C13H13Cl2N3O/c14-8-3-9(15)5-12(4-8)18(11-1-2-11)7-10-6-13(19)17-16-10/h3-6,11H,1-2,7H2,(H2,16,17,19)
InChIKeyIPOXKSQMQSTIQN-UHFFFAOYSA-N
XLogP3.18
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3,5-dichloro-N-methylanilino)methyl]-1,2-dihydropyrazol-3-one
CID 57380943
5-((3,5-Dichlorophenylamino)methyl)-1H-pyrazol-3(2H)-one
CID 58453271
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-[(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
6-(3,5-dichlorophenyl)-2,4,5,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-3-one
CID 71716898
(3-Chloro-phenylamino)-acetic acid hydrazide
CID 302652
5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
CID 71601247

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601248) is 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one is O=c1cc(CN(c2cc(Cl)cc(Cl)c2)C2CC2)[nH][nH]1.
What is the InChIKey of 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is IPOXKSQMQSTIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c14-8-3-9(15)5-12(4-8)18(11-1-2-11)7-10-6-13(19)17-16-10/h3-6,11H,1-2,7H2,(H2,16,17,19).
What are the key properties of 5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(3,5-dichloro-N-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 298.17 g/mol, XLogP of 3.18, 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-cyclopropylanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).