carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole

C12H16F3N3O4 — CID 160975665

IUPACcarbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole
SMILESCCC(C)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.O=C=O
InChIInChI=1S/C11H16F3N3O2.CO2/c1-4-7(2)9(6-17(18)19)8-5-15-16(3)10(8)11(12,13)14;2-1-3/h5,7,9H,4,6H2,1-3H3;/t7?,9-;/m0./s1
InChIKeySYVGXGMVSXXWSM-ABKGKFHGSA-N
MW323.27 g/mol
LogP2.26
Rot. Bonds5

About carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole

carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole (PubChem CID 160975665) has the molecular formula C12H16F3N3O4 and a molecular weight of 323.27 g/mol. Its IUPAC name is carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Namecarbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole
PubChem CID160975665
Molecular FormulaC12H16F3N3O4
Molecular Weight323.27 g/mol
Exact Mass323.11
IUPAC Namecarbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole
SMILESCCC(C)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.O=C=O
InChIInChI=1S/C11H16F3N3O2.CO2/c1-4-7(2)9(6-17(18)19)8-5-15-16(3)10(8)11(12,13)14;2-1-3/h5,7,9H,4,6H2,1-3H3;/t7?,9-;/m0./s1
InChIKeySYVGXGMVSXXWSM-ABKGKFHGSA-N
XLogP2.26
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole?
The IUPAC name of carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole (CID 160975665) is carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole is CCC(C)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.O=C=O.
What is the InChIKey of carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole?
The InChIKey is SYVGXGMVSXXWSM-ABKGKFHGSA-N. The full InChI is InChI=1S/C11H16F3N3O2.CO2/c1-4-7(2)9(6-17(18)19)8-5-15-16(3)10(8)11(12,13)14;2-1-3/h5,7,9H,4,6H2,1-3H3;/t7?,9-;/m0./s1.
What are the key properties of carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole?
carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole has a molecular weight of 323.27 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 160975665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).