2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C19H18ClN3O3 — CID 3405633

IUPAC2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1cc(-n2[nH]c(C)c(/C=N/c3ccc(O)cc3C)c2=O)ccc1Cl
InChIInChI=1S/C19H18ClN3O3/c1-11-8-14(24)5-7-17(11)21-10-15-12(2)22-23(19(15)25)13-4-6-16(20)18(9-13)26-3/h4-10,22,24H,1-3H3/b21-10+
InChIKeySLFSNRIMRDJVQK-UFFVCSGVSA-N
MW371.82 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 3405633) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID3405633
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCOc1cc(-n2[nH]c(C)c(/C=N/c3ccc(O)cc3C)c2=O)ccc1Cl
InChIInChI=1S/C19H18ClN3O3/c1-11-8-14(24)5-7-17(11)21-10-15-12(2)22-23(19(15)25)13-4-6-16(20)18(9-13)26-3/h4-10,22,24H,1-3H3/b21-10+
InChIKeySLFSNRIMRDJVQK-UFFVCSGVSA-N
XLogP3.90
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 3405633) is 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is COc1cc(-n2[nH]c(C)c(/C=N/c3ccc(O)cc3C)c2=O)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is SLFSNRIMRDJVQK-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-11-8-14(24)5-7-17(11)21-10-15-12(2)22-23(19(15)25)13-4-6-16(20)18(9-13)26-3/h4-10,22,24H,1-3H3/b21-10+.
What are the key properties of 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 371.82 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxyphenyl)-4-[(4-hydroxy-2-methylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 3405633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).