4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

C11H16F3N3O2 — CID 156636395

IUPAC4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)c1nn(CC(F)(F)F)c(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16F3N3O2/c1-6(2)8-10(17(18)19)9(7(3)4)16(15-8)5-11(12,13)14/h6-7H,5H2,1-4H3
InChIKeyQZNVMHRFWKAVDB-UHFFFAOYSA-N
MW279.26 g/mol
LogP3.60
Rot. Bonds4

About 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole

4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 156636395) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID156636395
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCC(C)c1nn(CC(F)(F)F)c(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16F3N3O2/c1-6(2)8-10(17(18)19)9(7(3)4)16(15-8)5-11(12,13)14/h6-7H,5H2,1-4H3
InChIKeyQZNVMHRFWKAVDB-UHFFFAOYSA-N
XLogP3.60
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 53.60
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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Related Compounds

2-(1,5-dimethyl-4-nitro-1H-pyrazol-3-yl)acetaldehyde oxime
CID 9583526
2-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)acetaldehyde O-methyloxime
CID 9581625
3,5-Ditert-butyl-1-methyl-4-nitropyrazole
CID 2742107
1-(Difluoromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 2060833
N-[2-(1,5-dimethyl-4-nitropyrazol-3-yl)ethylidene]hydroxylamine
CID 2805423
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711
N-(difluoromethyl)-1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-amine
CID 58561142
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
CID 89229392
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,5-dimethyl-4-nitropyrazole
CID 89229400
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
CID 89232324
1-(2-Fluoroethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 118262391

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole (CID 156636395) is 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole is CC(C)c1nn(CC(F)(F)F)c(C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is QZNVMHRFWKAVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-6(2)8-10(17(18)19)9(7(3)4)16(15-8)5-11(12,13)14/h6-7H,5H2,1-4H3.
What are the key properties of 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole?
4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 279.26 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3,5-di(propan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 156636395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).