2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one

C18H17ClN4O2 — CID 1478318

IUPAC2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C18H17ClN4O2/c1-2-25-17-16(12-21-11-13-4-3-9-20-10-13)18(24)23(22-17)15-7-5-14(19)6-8-15/h3-10,12,22H,2,11H2,1H3/b21-12+
InChIKeyGDJNUVAKSDTUET-CIAFOILYSA-N
MW356.81 g/mol
LogP3.23
Rot. Bonds6

About 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one

2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one (PubChem CID 1478318) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one
PubChem CID1478318
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/Cc1cccnc1
InChIInChI=1S/C18H17ClN4O2/c1-2-25-17-16(12-21-11-13-4-3-9-20-10-13)18(24)23(22-17)15-7-5-14(19)6-8-15/h3-10,12,22H,2,11H2,1H3/b21-12+
InChIKeyGDJNUVAKSDTUET-CIAFOILYSA-N
XLogP3.23
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.23
H-Bond Donors ≤ 51
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-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one (CID 1478318) is 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one is CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/Cc1cccnc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
The InChIKey is GDJNUVAKSDTUET-CIAFOILYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-2-25-17-16(12-21-11-13-4-3-9-20-10-13)18(24)23(22-17)15-7-5-14(19)6-8-15/h3-10,12,22H,2,11H2,1H3/b21-12+.
What are the key properties of 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one has a molecular weight of 356.81 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-ethoxy-4-(pyridin-3-ylmethyliminomethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 1478318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).