ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

C17H17ClN4O6 — CID 19272653

IUPACethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C17H17ClN4O6/c1-3-27-16(23)8-11(2)19-17(24)14-6-7-21(20-14)10-28-15-5-4-12(22(25)26)9-13(15)18/h4-9H,3,10H2,1-2H3,(H,19,24)/b11-8+
InChIKeyOCUWOXUSLPAOLA-DHZHZOJOSA-N
MW408.80 g/mol
LogP2.68
Rot. Bonds8

About ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate

ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (PubChem CID 19272653) has the molecular formula C17H17ClN4O6 and a molecular weight of 408.80 g/mol. Its IUPAC name is ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
PubChem CID19272653
Molecular FormulaC17H17ClN4O6
Molecular Weight408.80 g/mol
Exact Mass408.08
IUPAC Nameethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C17H17ClN4O6/c1-3-27-16(23)8-11(2)19-17(24)14-6-7-21(20-14)10-28-15-5-4-12(22(25)26)9-13(15)18/h4-9H,3,10H2,1-2H3,(H,19,24)/b11-8+
InChIKeyOCUWOXUSLPAOLA-DHZHZOJOSA-N
XLogP2.68
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate 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

1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
ethyl (E)-3-[[1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276327
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
ethyl (E)-3-[[1-[(4-propan-2-ylphenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19276032
ethyl (E)-3-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272468
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278866
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278862
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276749
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate (CID 19272653) is ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
The InChIKey is OCUWOXUSLPAOLA-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H17ClN4O6/c1-3-27-16(23)8-11(2)19-17(24)14-6-7-21(20-14)10-28-15-5-4-12(22(25)26)9-13(15)18/h4-9H,3,10H2,1-2H3,(H,19,24)/b11-8+.
What are the key properties of ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate?
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate has a molecular weight of 408.80 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 19272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).