4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid

C16H17N3O4 — CID 135648299

IUPAC4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESCOC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C16H17N3O4/c1-9-13(18-10(2)14(9)16(22)23-3)8-17-19-12-6-4-11(5-7-12)15(20)21/h4-8,18-19H,1-3H3,(H,20,21)/b17-8+
InChIKeyHYMWZTGDYOMOLT-CAOOACKPSA-N
MW315.33 g/mol
LogP2.56
Rot. Bonds5

About 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 135648299) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID135648299
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
SMILESCOC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C16H17N3O4/c1-9-13(18-10(2)14(9)16(22)23-3)8-17-19-12-6-4-11(5-7-12)15(20)21/h4-8,18-19H,1-3H3,(H,20,21)/b17-8+
InChIKeyHYMWZTGDYOMOLT-CAOOACKPSA-N
XLogP2.56
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 4918762
4-[(2E)-2-[(4-methoxycarbonyl-5-methyl-3-phenyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135678437
methyl 5-[(E)-[(E)-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135549424
ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710658
4-[(2Z)-2-[(2-methoxycarbonylphenyl)methylidene]hydrazinyl]benzoic acid
CID 8971364
4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
CID 135846234
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
2-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-4-methoxyphenolate
CID 135692416
4-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-2,6-dimethylphenolate
CID 135692398
methyl 5-[(4-acetylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8934063
4-[2-[(2,3,4,5,6-pentafluorophenyl)methylidene]hydrazinyl]benzoic acid
CID 5042839
4-[2-[[4-(2-methylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841204

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid (CID 135648299) is 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is COC(=O)c1c(C)[nH]c(/C=N/Nc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is HYMWZTGDYOMOLT-CAOOACKPSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-9-13(18-10(2)14(9)16(22)23-3)8-17-19-12-6-4-11(5-7-12)15(20)21/h4-8,18-19H,1-3H3,(H,20,21)/b17-8+.
What are the key properties of 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).