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

C18H18ClN3O2 — CID 948314

IUPAC4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H18ClN3O2/c1-12-17(20-11-13-10-14(19)8-9-16(13)23)18(24)22(21(12)2)15-6-4-3-5-7-15/h3-10,20,23H,11H2,1-2H3
InChIKeyAYZMROZHTRVBCA-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.46
Rot. Bonds4

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

4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 948314) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID948314
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C18H18ClN3O2/c1-12-17(20-11-13-10-14(19)8-9-16(13)23)18(24)22(21(12)2)15-6-4-3-5-7-15/h3-10,20,23H,11H2,1-2H3
InChIKeyAYZMROZHTRVBCA-UHFFFAOYSA-N
XLogP3.46
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 948314) is 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is AYZMROZHTRVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-12-17(20-11-13-10-14(19)8-9-16(13)23)18(24)22(21(12)2)15-6-4-3-5-7-15/h3-10,20,23H,11H2,1-2H3.
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 343.81 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 948314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).