carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate

C14H18F3N3O6 — CID 159170448

IUPACcarbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.O=C=O
InChIInChI=1S/C13H18F3N3O4.CO2/c1-4-8(12(20)23-5-2)10(7-19(21)22)9-6-17-18(3)11(9)13(14,15)16;2-1-3/h6,8,10H,4-5,7H2,1-3H3;/t8?,10-;/m0./s1
InChIKeyKLPSEEBEYBAGDR-LQRGNCEWSA-N
MW381.31 g/mol
LogP1.80
Rot. Bonds7

About carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate

carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate (PubChem CID 159170448) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
PubChem CID159170448
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC Namecarbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.O=C=O
InChIInChI=1S/C13H18F3N3O4.CO2/c1-4-8(12(20)23-5-2)10(7-19(21)22)9-6-17-18(3)11(9)13(14,15)16;2-1-3/h6,8,10H,4-5,7H2,1-3H3;/t8?,10-;/m0./s1
InChIKeyKLPSEEBEYBAGDR-LQRGNCEWSA-N
XLogP1.80
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
The IUPAC name of carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate (CID 159170448) is carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate.
What is the SMILES notation for carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
The canonical SMILES for carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate is CCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
The InChIKey is KLPSEEBEYBAGDR-LQRGNCEWSA-N. The full InChI is InChI=1S/C13H18F3N3O4.CO2/c1-4-8(12(20)23-5-2)10(7-19(21)22)9-6-17-18(3)11(9)13(14,15)16;2-1-3/h6,8,10H,4-5,7H2,1-3H3;/t8?,10-;/m0./s1.
What are the key properties of carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate has a molecular weight of 381.31 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate is sourced from PubChem (CID 159170448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).