2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one

C18H17Cl2N3O — CID 71601388

IUPAC2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one
SMILESCN(Cc1cc(=O)n(Cc2ccccc2)[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-22(17-8-14(19)7-15(20)9-17)12-16-10-18(24)23(21-16)11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3
InChIKeyWYKNWVPLDGPPPZ-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.17
Rot. Bonds5

About 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one

2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one (PubChem CID 71601388) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one
PubChem CID71601388
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one
SMILESCN(Cc1cc(=O)n(Cc2ccccc2)[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-22(17-8-14(19)7-15(20)9-17)12-16-10-18(24)23(21-16)11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3
InChIKeyWYKNWVPLDGPPPZ-UHFFFAOYSA-N
XLogP4.17
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one (CID 71601388) is 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one is CN(Cc1cc(=O)n(Cc2ccccc2)[nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one?
The InChIKey is WYKNWVPLDGPPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-22(17-8-14(19)7-15(20)9-17)12-16-10-18(24)23(21-16)11-13-5-3-2-4-6-13/h2-10,21H,11-12H2,1H3.
What are the key properties of 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one?
2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one has a molecular weight of 362.26 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[(3,5-dichloro-N-methylanilino)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 71601388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).