4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole

C9H12F3N3O3 — CID 166513192

IUPAC4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole
SMILESCC(C)Oc1nn(C(C)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N3O3/c1-5(2)18-8-7(15(16)17)4-14(13-8)6(3)9(10,11)12/h4-6H,1-3H3
InChIKeyRCGDZUGCVIOEBN-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.70
Rot. Bonds4

About 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole

4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole (PubChem CID 166513192) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole
PubChem CID166513192
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole
SMILESCC(C)Oc1nn(C(C)C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12F3N3O3/c1-5(2)18-8-7(15(16)17)4-14(13-8)6(3)9(10,11)12/h4-6H,1-3H3
InChIKeyRCGDZUGCVIOEBN-UHFFFAOYSA-N
XLogP2.70
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole?
The IUPAC name of 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole (CID 166513192) is 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole.
What is the SMILES notation for 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole?
The canonical SMILES for 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole is CC(C)Oc1nn(C(C)C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole?
The InChIKey is RCGDZUGCVIOEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-5(2)18-8-7(15(16)17)4-14(13-8)6(3)9(10,11)12/h4-6H,1-3H3.
What are the key properties of 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole?
4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole has a molecular weight of 267.21 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxy-1-(1,1,1-trifluoropropan-2-yl)pyrazole is sourced from PubChem (CID 166513192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).