ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate

C16H17ClN4O4 — CID 139219803

IUPACethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)/C(Cl)=N/Nc1n[nH]c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H17ClN4O4/c1-3-24-15(22)11-12(10-8-6-5-7-9-10)18-20-14(11)21-19-13(17)16(23)25-4-2/h5-9H,3-4H2,1-2H3,(H2,18,20,21)/b19-13-
InChIKeyJFTIEGHOOIUKRW-UYRXBGFRSA-N
MW364.79 g/mol
LogP2.78
Rot. Bonds7

About ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate

ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate (PubChem CID 139219803) has the molecular formula C16H17ClN4O4 and a molecular weight of 364.79 g/mol. Its IUPAC name is ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate
PubChem CID139219803
Molecular FormulaC16H17ClN4O4
Molecular Weight364.79 g/mol
Exact Mass364.09
IUPAC Nameethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)/C(Cl)=N/Nc1n[nH]c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C16H17ClN4O4/c1-3-24-15(22)11-12(10-8-6-5-7-9-10)18-20-14(11)21-19-13(17)16(23)25-4-2/h5-9H,3-4H2,1-2H3,(H2,18,20,21)/b19-13-
InChIKeyJFTIEGHOOIUKRW-UYRXBGFRSA-N
XLogP2.78
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
CID 66557736
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 4-acetyl-5-methyl-2-phenyl-1H-pyrrole-3-carboxylate
CID 86237031
ethyl 4-[(3,4-dichlorophenyl)methyl]-2-phenyl-1H-pyrrole-3-carboxylate
CID 18871128
ethyl (2E)-2-chloro-2-[[2-[(E)-2-phenylethenyl]phenyl]hydrazinylidene]acetate
CID 134869594
ethyl 4-(hydroxymethyl)-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 15398787
ethyl 4-methyl-2-phenyl-1H-indole-3-carboxylate
CID 138982192
ethyl (2E)-2-chloro-2-[[2-(difluoromethoxy)phenyl]hydrazinylidene]acetate
CID 130194422
ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2729923
ethyl (2Z)-2-chloro-2-[(2,5-difluorophenyl)hydrazinylidene]acetate
CID 59664793
ethyl 4-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline-3-carboxylate
CID 8571128

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate (CID 139219803) is ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate is CCOC(=O)/C(Cl)=N/Nc1n[nH]c(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate?
The InChIKey is JFTIEGHOOIUKRW-UYRXBGFRSA-N. The full InChI is InChI=1S/C16H17ClN4O4/c1-3-24-15(22)11-12(10-8-6-5-7-9-10)18-20-14(11)21-19-13(17)16(23)25-4-2/h5-9H,3-4H2,1-2H3,(H2,18,20,21)/b19-13-.
What are the key properties of ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate?
ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate has a molecular weight of 364.79 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2Z)-2-(1-chloro-2-ethoxy-2-oxoethylidene)hydrazinyl]-5-phenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 139219803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).