1-tert-butyl-4-nitropyrazole

C7H11N3O2 — CID 11355708

IUPAC1-tert-butyl-4-nitropyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)9-5-6(4-8-9)10(11)12/h4-5H,1-3H3
InChIKeyFPKZTRHYFSEGRN-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.55
Rot. Bonds1

About 1-tert-butyl-4-nitropyrazole

1-tert-butyl-4-nitropyrazole (PubChem CID 11355708) has the molecular formula C7H11N3O2 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-tert-butyl-4-nitropyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-nitropyrazole
PubChem CID11355708
Molecular FormulaC7H11N3O2
Molecular Weight169.18 g/mol
Exact Mass169.09
IUPAC Name1-tert-butyl-4-nitropyrazole
SMILESCC(C)(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C7H11N3O2/c1-7(2,3)9-5-6(4-8-9)10(11)12/h4-5H,1-3H3
InChIKeyFPKZTRHYFSEGRN-UHFFFAOYSA-N
XLogP1.55
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.55
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

1-methyl-4-nitro-1H-pyrazole
CID 19895
1-methyl-3,4-dinitro-1H-pyrazole
CID 7172355
1-Hydroxyethyl-4-nitropyrazole
CID 162055
1-(difluoromethyl)-4-nitro-1H-pyrazole
CID 7017245
5-chloro-1-methyl-4-nitro-1H-pyrazole
CID 12344836
1-(4-nitro-1H-pyrazol-1-yl)propan-2-one
CID 683555
1-Ethenyl-4-nitro-1H-pyrazole
CID 23279527
3-bromo-1-methyl-4-nitro-1H-pyrazole
CID 13185127
1-(2-fluoroethyl)-4-nitro-1H-pyrazole
CID 58464989
3-bromo-4-nitro-1-(propan-2-yl)-1H-pyrazole
CID 58977158
3-chloro-1-methyl-4-nitro-1H-pyrazole
CID 59620018
1-(Methyl-D3)-4-nitro-1H-pyrazole
CID 71743617

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-nitropyrazole?
The IUPAC name of 1-tert-butyl-4-nitropyrazole (CID 11355708) is 1-tert-butyl-4-nitropyrazole.
What is the SMILES notation for 1-tert-butyl-4-nitropyrazole?
The canonical SMILES for 1-tert-butyl-4-nitropyrazole is CC(C)(C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-tert-butyl-4-nitropyrazole?
The InChIKey is FPKZTRHYFSEGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2/c1-7(2,3)9-5-6(4-8-9)10(11)12/h4-5H,1-3H3.
What are the key properties of 1-tert-butyl-4-nitropyrazole?
1-tert-butyl-4-nitropyrazole has a molecular weight of 169.18 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-nitropyrazole is sourced from PubChem (CID 11355708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).