diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate

C13H18ClN3O6 — CID 155104905

IUPACdiethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cnn(C)c1Cl
InChIInChI=1S/C13H18ClN3O6/c1-4-22-12(18)10(13(19)23-5-2)9(7-17(20)21)8-6-15-16(3)11(8)14/h6,9-10H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyVAAKXCADSVHYJF-SECBINFHSA-N
MW347.76 g/mol
LogP1.18
Rot. Bonds8

About diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate

diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate (PubChem CID 155104905) has the molecular formula C13H18ClN3O6 and a molecular weight of 347.76 g/mol. Its IUPAC name is diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
PubChem CID155104905
Molecular FormulaC13H18ClN3O6
Molecular Weight347.76 g/mol
Exact Mass347.09
IUPAC Namediethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cnn(C)c1Cl
InChIInChI=1S/C13H18ClN3O6/c1-4-22-12(18)10(13(19)23-5-2)9(7-17(20)21)8-6-15-16(3)11(8)14/h6,9-10H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyVAAKXCADSVHYJF-SECBINFHSA-N
XLogP1.18
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate
CID 155612910
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl (3R)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79584174
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
diethyl 2-[(R)-bromo-[5-[(1S)-1-bromo-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl]-2,4-dinitrophenyl]methyl]propanedioate
CID 7158796
diethyl 2-(1-cyclopropyl-2-nitroethyl)propanedioate
CID 135346413
diethyl 2-(2-chloro-3-nitro-4-pyridinyl)propanedioate
CID 139679093

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate (CID 155104905) is diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](C[N+](=O)[O-])c1cnn(C)c1Cl.
What is the InChIKey of diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate?
The InChIKey is VAAKXCADSVHYJF-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClN3O6/c1-4-22-12(18)10(13(19)23-5-2)9(7-17(20)21)8-6-15-16(3)11(8)14/h6,9-10H,4-5,7H2,1-3H3/t9-/m1/s1.
What are the key properties of diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate?
diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate has a molecular weight of 347.76 g/mol, XLogP of 1.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate is sourced from PubChem (CID 155104905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).