3,4-dinitro-1-propan-2-ylpyrazole

C6H8N4O4 — CID 86207912

IUPAC3,4-dinitro-1-propan-2-ylpyrazole
SMILESCC(C)n1cc([N+](=O)[O-])c([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c1-4(2)8-3-5(9(11)12)6(7-8)10(13)14/h3-4H,1-2H3
InChIKeyZZQMGABXCQYGSM-UHFFFAOYSA-N
MW200.15 g/mol
LogP1.28
Rot. Bonds3

About 3,4-dinitro-1-propan-2-ylpyrazole

3,4-dinitro-1-propan-2-ylpyrazole (PubChem CID 86207912) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 3,4-dinitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3,4-dinitro-1-propan-2-ylpyrazole
PubChem CID86207912
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name3,4-dinitro-1-propan-2-ylpyrazole
SMILESCC(C)n1cc([N+](=O)[O-])c([N+](=O)[O-])n1
InChIInChI=1S/C6H8N4O4/c1-4(2)8-3-5(9(11)12)6(7-8)10(13)14/h3-4H,1-2H3
InChIKeyZZQMGABXCQYGSM-UHFFFAOYSA-N
XLogP1.28
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 51.28
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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Related Compounds

4-nitro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 66509573
N-[(2S)-butan-2-yl]-4-nitro-1-propan-2-ylpyrazol-3-amine
CID 97182074
2-(4-nitro-1-propan-2-ylpyrazol-3-yl)pyridine
CID 134450371
tert-butyl N-(4-nitro-1-propan-2-ylpyrazol-3-yl)carbamate
CID 146680422
N-(3-ethoxypropyl)-4-nitro-1-propan-2-ylpyrazol-3-amine
CID 90480987
1-[(3,4-dinitropyrazol-1-yl)methoxymethyl]-3,4-dinitropyrazole
CID 122380420
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
CID 124744662
4-nitro-1-propan-2-yltriazole
CID 4245308
2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
CID 129266726
(2R)-2-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018442
4-bromo-1-but-3-en-2-yl-3-nitropyrazole
CID 62381778
1-(difluoromethyl)-3-nitropyrazol-4-amine
CID 146680409

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-1-propan-2-ylpyrazole?
The IUPAC name of 3,4-dinitro-1-propan-2-ylpyrazole (CID 86207912) is 3,4-dinitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 3,4-dinitro-1-propan-2-ylpyrazole?
The canonical SMILES for 3,4-dinitro-1-propan-2-ylpyrazole is CC(C)n1cc([N+](=O)[O-])c([N+](=O)[O-])n1.
What is the InChIKey of 3,4-dinitro-1-propan-2-ylpyrazole?
The InChIKey is ZZQMGABXCQYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-4(2)8-3-5(9(11)12)6(7-8)10(13)14/h3-4H,1-2H3.
What are the key properties of 3,4-dinitro-1-propan-2-ylpyrazole?
3,4-dinitro-1-propan-2-ylpyrazole has a molecular weight of 200.15 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 86207912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).