1,3-dimethyl-5-nitropyrazole

C5H7N3O2 — CID 6422592

IUPAC1,3-dimethyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(C)n1
InChIInChI=1S/C5H7N3O2/c1-4-3-5(8(9)10)7(2)6-4/h3H,1-2H3
InChIKeyOJETWFRFVGLXPW-UHFFFAOYSA-N
MW141.13 g/mol
LogP0.64
Rot. Bonds1

About 1,3-dimethyl-5-nitropyrazole

1,3-dimethyl-5-nitropyrazole (PubChem CID 6422592) has the molecular formula C5H7N3O2 and a molecular weight of 141.13 g/mol. Its IUPAC name is 1,3-dimethyl-5-nitropyrazole.

Molecular Properties

Compound Name1,3-dimethyl-5-nitropyrazole
PubChem CID6422592
Molecular FormulaC5H7N3O2
Molecular Weight141.13 g/mol
Exact Mass141.05
IUPAC Name1,3-dimethyl-5-nitropyrazole
SMILESCc1cc([N+](=O)[O-])n(C)n1
InChIInChI=1S/C5H7N3O2/c1-4-3-5(8(9)10)7(2)6-4/h3H,1-2H3
InChIKeyOJETWFRFVGLXPW-UHFFFAOYSA-N
XLogP0.64
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 50.64
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

1,3-Dimethyl-1H-pyrazol-5-amine
CID 520721
5-Methyl-1-[(5-methyl-3-nitropyrazolyl)methyl]-3-nitropyrazole
CID 1421204
5-Isothiocyanato-1,3-dimethyl-1H-pyrazole
CID 10654427
5-(chloromethyl)-1-methyl-3-nitro-1H-pyrazole
CID 50896693
1,5-dimethyl-3-nitro-1H-pyrazole
CID 7017836
1-(2,2-difluoroethyl)-3-methyl-5-nitro-1H-pyrazole
CID 25247562
1-(difluoromethyl)-5-methyl-3-nitro-1H-pyrazole
CID 50896590
N,N-dihydroxy-2-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 117647827
1-(Difluoromethyl)-5-ethyl-3-nitropyrazole
CID 162721858
1-(3,3-Difluorocyclobutyl)-5-methyl-3-nitropyrazole
CID 176068250
1-(4,4-Difluorocyclohexyl)-5-methyl-3-nitropyrazole
CID 176068292
5-methyl-3-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 25247455

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-nitropyrazole?
The IUPAC name of 1,3-dimethyl-5-nitropyrazole (CID 6422592) is 1,3-dimethyl-5-nitropyrazole.
What is the SMILES notation for 1,3-dimethyl-5-nitropyrazole?
The canonical SMILES for 1,3-dimethyl-5-nitropyrazole is Cc1cc([N+](=O)[O-])n(C)n1.
What is the InChIKey of 1,3-dimethyl-5-nitropyrazole?
The InChIKey is OJETWFRFVGLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2/c1-4-3-5(8(9)10)7(2)6-4/h3H,1-2H3.
What are the key properties of 1,3-dimethyl-5-nitropyrazole?
1,3-dimethyl-5-nitropyrazole has a molecular weight of 141.13 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-nitropyrazole is sourced from PubChem (CID 6422592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).