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

C14H17Cl2N3O — CID 71601247

IUPAC5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)N(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,3)19(8-11-7-13(20)18-17-11)12-5-9(15)4-10(16)6-12/h4-7H,8H2,1-3H3,(H2,17,18,20)
InChIKeyIECZSVWLRGVFLU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.81
Rot. Bonds3

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

5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one (PubChem CID 71601247) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
PubChem CID71601247
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)N(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H17Cl2N3O/c1-14(2,3)19(8-11-7-13(20)18-17-11)12-5-9(15)4-10(16)6-12/h4-7H,8H2,1-3H3,(H2,17,18,20)
InChIKeyIECZSVWLRGVFLU-UHFFFAOYSA-N
XLogP3.81
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one (CID 71601247) is 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one is CC(C)(C)N(Cc1cc(=O)[nH][nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is IECZSVWLRGVFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-14(2,3)19(8-11-7-13(20)18-17-11)12-5-9(15)4-10(16)6-12/h4-7H,8H2,1-3H3,(H2,17,18,20).
What are the key properties of 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one?
5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 314.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-tert-butyl-3,5-dichloroanilino)methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71601247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).