1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole

C8H13N3O2 — CID 118344913

IUPAC1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole
SMILESCc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C8H13N3O2/c1-5(2)7-8(11(12)13)6(3)10(4)9-7/h5H,1-4H3
InChIKeyCAZBVPQZMFEHCS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.76
Rot. Bonds2

About 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole

1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole (PubChem CID 118344913) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole
PubChem CID118344913
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole
SMILESCc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C8H13N3O2/c1-5(2)7-8(11(12)13)6(3)10(4)9-7/h5H,1-4H3
InChIKeyCAZBVPQZMFEHCS-UHFFFAOYSA-N
XLogP1.76
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.76
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

1,3,5-Trimethyl-4-nitro-1H-pyrazole
CID 121019
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
1,3,5-Trimethyl-4-nitrosopyrazole
CID 15669009
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-Ethenyl-3,5-dimethyl-4-nitro-1H-pyrazole
CID 13498185
1-Ethyl-5-methyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 19080772
1,5-Dimethyl-4-nitro-3-(trifluoromethyl)-1H-pyrazole
CID 50896711
3,5-Bis(difluoromethyl)-1-methyl-4-nitropyrazole
CID 59173015
5-(1,1,2,2,3,3,3-Heptafluoropropyl)-1,3-dimethyl-4-nitropyrazole
CID 89229392

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole (CID 118344913) is 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole is Cc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is CAZBVPQZMFEHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(2)7-8(11(12)13)6(3)10(4)9-7/h5H,1-4H3.
What are the key properties of 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole?
1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 183.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 118344913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).