4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate

C17H17ClN3O4- — CID 135846234

IUPAC4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/Nc2cc(C(=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C17H18ClN3O4/c1-4-25-17(24)15-9(2)14(20-10(15)3)8-19-21-13-7-11(16(22)23)5-6-12(13)18/h5-8,20-21H,4H2,1-3H3,(H,22,23)/p-1/b19-8+
InChIKeyKZPYWIIHYSYUQD-UFWORHAWSA-M
MW362.79 g/mol
LogP2.27
Rot. Bonds6

About 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate

4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate (PubChem CID 135846234) has the molecular formula C17H17ClN3O4- and a molecular weight of 362.79 g/mol. Its IUPAC name is 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
PubChem CID135846234
Molecular FormulaC17H17ClN3O4-
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
SMILESCCOC(=O)c1c(C)[nH]c(/C=N/Nc2cc(C(=O)[O-])ccc2Cl)c1C
InChIInChI=1S/C17H18ClN3O4/c1-4-25-17(24)15-9(2)14(20-10(15)3)8-19-21-13-7-11(16(22)23)5-6-12(13)18/h5-8,20-21H,4H2,1-3H3,(H,22,23)/p-1/b19-8+
InChIKeyKZPYWIIHYSYUQD-UFWORHAWSA-M
XLogP2.27
TPSA106.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]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

ethyl 5-[(E)-[(3,5-dimethylphenyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710658
ethyl 5-[(E)-[(3-chlorobenzoyl)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135710471
4-[(2E)-2-[(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 135648299
4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate
CID 8973679
4-chloro-3-[(2Z)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylidene]hydrazinyl]benzoate
CID 8974239
3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
CID 8973555
ethyl 2,4-dimethyl-5-[(E)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135574163
ethyl 2,4-dimethyl-5-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135577008
ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135574186
ethyl 2,4-dimethyl-5-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135722901
ethyl 2,4-dimethyl-5-[(E)-[(2-thiophen-2-ylacetyl)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylate
CID 135739818
ethyl 5-[(2R)-2-(3-amino-4-chlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7968106

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate (CID 135846234) is 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate is CCOC(=O)c1c(C)[nH]c(/C=N/Nc2cc(C(=O)[O-])ccc2Cl)c1C.
What is the InChIKey of 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate?
The InChIKey is KZPYWIIHYSYUQD-UFWORHAWSA-M. The full InChI is InChI=1S/C17H18ClN3O4/c1-4-25-17(24)15-9(2)14(20-10(15)3)8-19-21-13-7-11(16(22)23)5-6-12(13)18/h5-8,20-21H,4H2,1-3H3,(H,22,23)/p-1/b19-8+.
What are the key properties of 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate?
4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate has a molecular weight of 362.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate is sourced from PubChem (CID 135846234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).