4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one

C19H25N3O4 — CID 135485733

IUPAC4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1cc(-c2[nH][nH]c(=O)c2/C=N/C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C19H25N3O4/c1-24-15-9-12(10-16(25-2)18(15)26-3)17-14(19(23)22-21-17)11-20-13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H2,21,22,23)/b20-11+
InChIKeyWYVBFCZRMNTAEO-RGVLZGJSSA-N
MW359.43 g/mol
LogP3.15
Rot. Bonds6

About 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one

4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 135485733) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
PubChem CID135485733
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one
SMILESCOc1cc(-c2[nH][nH]c(=O)c2/C=N/C2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C19H25N3O4/c1-24-15-9-12(10-16(25-2)18(15)26-3)17-14(19(23)22-21-17)11-20-13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H2,21,22,23)/b20-11+
InChIKeyWYVBFCZRMNTAEO-RGVLZGJSSA-N
XLogP3.15
TPSA88.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.15
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 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one (CID 135485733) is 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one is COc1cc(-c2[nH][nH]c(=O)c2/C=N/C2CCCCC2)cc(OC)c1OC.
What is the InChIKey of 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is WYVBFCZRMNTAEO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-24-15-9-12(10-16(25-2)18(15)26-3)17-14(19(23)22-21-17)11-20-13-7-5-4-6-8-13/h9-11,13H,4-8H2,1-3H3,(H2,21,22,23)/b20-11+.
What are the key properties of 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one?
4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 359.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexyliminomethyl)-5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 135485733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).