3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C17H17N5O3 — CID 135724204

IUPAC3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c(C)c1CCC(=O)O
InChIInChI=1S/C17H17N5O3/c1-9-11(5-6-15(23)24)10(2)19-14(9)8-12-16(21-22-17(12)25)13-4-3-7-18-20-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,22,25)(H,23,24)/b12-8+
InChIKeyKPUSKRCGVLXKOE-XYOKQWHBSA-N
MW339.36 g/mol
LogP1.36
Rot. Bonds5

About 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 135724204) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID135724204
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c(C)c1CCC(=O)O
InChIInChI=1S/C17H17N5O3/c1-9-11(5-6-15(23)24)10(2)19-14(9)8-12-16(21-22-17(12)25)13-4-3-7-18-20-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,22,25)(H,23,24)/b12-8+
InChIKeyKPUSKRCGVLXKOE-XYOKQWHBSA-N
XLogP1.36
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid 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-[2,4-dimethyl-5-[[3-(5-oxo-1,4-dihydropyrazol-4-yl)-1H-pyrazin-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 69660449
3-[2-[(4-methyl-1H-pyrazol-5-yl)methyl]-3-pyridinyl]propanoic acid
CID 69805117
(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 135723923
(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
CID 135723930
(4E)-4-[[3-cyclopropyl-4-[3-(diethylamino)propyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
CID 135723945
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
CID 135723948
(4E)-4-[[4-[2-(cyclopropylamino)ethyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 135723955
(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
CID 135723963
(4E)-4-[[3-cyclopropyl-4-(diethylaminomethyl)-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-4-yl-1H-pyrazol-5-one
CID 135723967
3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 135723969
(4E)-4-[[4-[4-(dimethylamino)butyl]-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 135723981
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyridazin-3-yl-1H-pyrazol-5-one
CID 135723985

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 135724204) is 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cccnn2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is KPUSKRCGVLXKOE-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-9-11(5-6-15(23)24)10(2)19-14(9)8-12-16(21-22-17(12)25)13-4-3-7-18-20-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,22,25)(H,23,24)/b12-8+.
What are the key properties of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 339.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyridazin-3-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 135724204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).