ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate

C12H18ClN3O4 — CID 155612910

IUPACethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1Cl
InChIInChI=1S/C12H18ClN3O4/c1-4-8(12(17)20-5-2)10(7-16(18)19)9-6-14-15(3)11(9)13/h6,8,10H,4-5,7H2,1-3H3/t8?,10-/m0/s1
InChIKeyQHIUEBQCTMMGHT-HTLJXXAVSA-N
MW303.75 g/mol
LogP2.02
Rot. Bonds7

About ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate

ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate (PubChem CID 155612910) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate
PubChem CID155612910
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC Nameethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1Cl
InChIInChI=1S/C12H18ClN3O4/c1-4-8(12(17)20-5-2)10(7-16(18)19)9-6-14-15(3)11(9)13/h6,8,10H,4-5,7H2,1-3H3/t8?,10-/m0/s1
InChIKeyQHIUEBQCTMMGHT-HTLJXXAVSA-N
XLogP2.02
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)-2-nitroethyl]propanedioate
CID 155104905
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
ethyl (3R)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79584174
5-methoxy-1-methyl-4-(2-nitro-1-phenylethyl)pyrazole
CID 177221817
nitro 2-(nitromethyl)butanoate
CID 91482682
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl 3-(1,5-dimethylpyrazol-4-yl)-3-(ethylamino)propanoate
CID 79595467

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate?
The IUPAC name of ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate (CID 155612910) is ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate.
What is the SMILES notation for ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate?
The canonical SMILES for ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate is CCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1Cl.
What is the InChIKey of ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate?
The InChIKey is QHIUEBQCTMMGHT-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H18ClN3O4/c1-4-8(12(17)20-5-2)10(7-16(18)19)9-6-14-15(3)11(9)13/h6,8,10H,4-5,7H2,1-3H3/t8?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate?
ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate has a molecular weight of 303.75 g/mol, XLogP of 2.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(5-chloro-1-methylpyrazol-4-yl)-2-ethyl-4-nitrobutanoate is sourced from PubChem (CID 155612910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).