(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

C19H17ClN2O3 — CID 75532252

IUPAC(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESC#CCOc1c(Cl)cc(/C=C2\CCc3c(cnn3C)C2=O)cc1OC
InChIInChI=1S/C19H17ClN2O3/c1-4-7-25-19-15(20)9-12(10-17(19)24-3)8-13-5-6-16-14(18(13)23)11-21-22(16)2/h1,8-11H,5-7H2,2-3H3/b13-8+
InChIKeyFQNHUHRUAPLYJB-MDWZMJQESA-N
MW356.81 g/mol
LogP3.31
Rot. Bonds4

About (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one

(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 75532252) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
PubChem CID75532252
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
SMILESC#CCOc1c(Cl)cc(/C=C2\CCc3c(cnn3C)C2=O)cc1OC
InChIInChI=1S/C19H17ClN2O3/c1-4-7-25-19-15(20)9-12(10-17(19)24-3)8-13-5-6-16-14(18(13)23)11-21-22(16)2/h1,8-11H,5-7H2,2-3H3/b13-8+
InChIKeyFQNHUHRUAPLYJB-MDWZMJQESA-N
XLogP3.31
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
CID 47213484
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126251110
(5E)-3-benzyl-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126250873
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280155
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2217658
(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9213834
ethyl 2-[(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2283817
3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
CID 91648390
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one (CID 75532252) is (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is C#CCOc1c(Cl)cc(/C=C2\CCc3c(cnn3C)C2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is FQNHUHRUAPLYJB-MDWZMJQESA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-4-7-25-19-15(20)9-12(10-17(19)24-3)8-13-5-6-16-14(18(13)23)11-21-22(16)2/h1,8-11H,5-7H2,2-3H3/b13-8+.
What are the key properties of (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one?
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 356.81 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 75532252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).