3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole

C12H18F3N3O2 — CID 154617869

IUPAC3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCCC(CC)[C@@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C12H18F3N3O2/c1-4-8(5-2)9(7-18(19)20)10-6-11(12(13,14)15)17(3)16-10/h6,8-9H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyAZCXZSHJAFUZBQ-SECBINFHSA-N
MW293.29 g/mol
LogP3.24
Rot. Bonds6

About 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole

3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 154617869) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID154617869
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCCC(CC)[C@@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C12H18F3N3O2/c1-4-8(5-2)9(7-18(19)20)10-6-11(12(13,14)15)17(3)16-10/h6,8-9H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyAZCXZSHJAFUZBQ-SECBINFHSA-N
XLogP3.24
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole (CID 154617869) is 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole is CCC(CC)[C@@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is AZCXZSHJAFUZBQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-4-8(5-2)9(7-18(19)20)10-6-11(12(13,14)15)17(3)16-10/h6,8-9H,4-5,7H2,1-3H3/t9-/m1/s1.
What are the key properties of 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole?
3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 293.29 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-ethyl-1-nitropentan-2-yl]-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 154617869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).