3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

C22H17N2O5- — CID 7462130

IUPAC3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESC#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC
InChIInChI=1S/C22H18N2O5/c1-4-10-29-19-9-8-15(12-20(19)28-3)11-18-14(2)23-24(21(18)25)17-7-5-6-16(13-17)22(26)27/h1,5-9,11-13H,10H2,2-3H3,(H,26,27)/p-1/b18-11+
InChIKeyNJWUHLOOLLYOSU-WOJGMQOQSA-M
MW389.39 g/mol
LogP1.88
Rot. Bonds6

About 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (PubChem CID 7462130) has the molecular formula C22H17N2O5- and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Name3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
PubChem CID7462130
Molecular FormulaC22H17N2O5-
Molecular Weight389.39 g/mol
Exact Mass389.11
IUPAC Name3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
SMILESC#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC
InChIInChI=1S/C22H18N2O5/c1-4-10-29-19-9-8-15(12-20(19)28-3)11-18-14(2)23-24(21(18)25)17-7-5-6-16(13-17)22(26)27/h1,5-9,11-13H,10H2,2-3H3,(H,26,27)/p-1/b18-11+
InChIKeyNJWUHLOOLLYOSU-WOJGMQOQSA-M
XLogP1.88
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
4-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7303759
3-[(4Z)-4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7414761
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
CID 66559752
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
(4Z)-2-(3,4-dimethylphenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 6163352
3-[(4E)-4-[[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616784
methyl 4-[(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19578230
3-[(4Z)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7481893

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate (CID 7462130) is 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc1OC.
What is the InChIKey of 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
The InChIKey is NJWUHLOOLLYOSU-WOJGMQOQSA-M. The full InChI is InChI=1S/C22H18N2O5/c1-4-10-29-19-9-8-15(12-20(19)28-3)11-18-14(2)23-24(21(18)25)17-7-5-6-16(13-17)22(26)27/h1,5-9,11-13H,10H2,2-3H3,(H,26,27)/p-1/b18-11+.
What are the key properties of 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate?
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate has a molecular weight of 389.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 7462130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).