4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C18H17Cl2N3O2 — CID 1161100

IUPAC4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17Cl2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-9,21,24H,10H2,1-2H3
InChIKeyWZSRQXOFFNGVLZ-UHFFFAOYSA-N
MW378.26 g/mol
LogP4.11
Rot. Bonds4

About 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 1161100) has the molecular formula C18H17Cl2N3O2 and a molecular weight of 378.26 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID1161100
Molecular FormulaC18H17Cl2N3O2
Molecular Weight378.26 g/mol
Exact Mass377.07
IUPAC Name4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H17Cl2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-9,21,24H,10H2,1-2H3
InChIKeyWZSRQXOFFNGVLZ-UHFFFAOYSA-N
XLogP4.11
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-((2-Hydroxybenzyl)amino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 3595244
4-[(2-Hydroxy-3-prop-2-enylphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 753624
4-[(5-chloro-2-hydroxybenzyl)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 948314
4-[1-(2-Hydroxyphenyl)ethylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2901784
4-{[1-(5-chloro-2-hydroxyphenyl)ethyl]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 3493662
1-Butyl-1-(3,5-dichloro-2-hydroxybenzyl)-3-phenylturea
CID 46229462
(E)-4-((5-chloro-2-hydroxybenzylidene)amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
CID 691234
4-[(5-chloro-2-hydroxy-3-iodobenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1040277
4-[(3,5-dichloro-2-hydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 1104177
4-[[(1S)-1-(5-chloro-2-hydroxyphenyl)ethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1419842
2,4-Dichloro-6-((phenylamino)methyl)phenol
CID 413509
2-(Anilinomethyl)-4,6-dichlorophenol;hydrochloride
CID 11709273

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 1161100) is 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NCc2cc(Cl)cc(Cl)c2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is WZSRQXOFFNGVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2/c1-11-16(21-10-12-8-13(19)9-15(20)17(12)24)18(25)23(22(11)2)14-6-4-3-5-7-14/h3-9,21,24H,10H2,1-2H3.
What are the key properties of 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 378.26 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 1161100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).