4-nitro-5-propan-2-yl-1H-pyrazole

C6H9N3O2 — CID 61394753

IUPAC4-nitro-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2/c1-4(2)6-5(9(10)11)3-7-8-6/h3-4H,1-2H3,(H,7,8)
InChIKeyNQTVWBQUVAWSQD-UHFFFAOYSA-N
MW155.16 g/mol
LogP1.44
Rot. Bonds2

About 4-nitro-5-propan-2-yl-1H-pyrazole

4-nitro-5-propan-2-yl-1H-pyrazole (PubChem CID 61394753) has the molecular formula C6H9N3O2 and a molecular weight of 155.16 g/mol. Its IUPAC name is 4-nitro-5-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name4-nitro-5-propan-2-yl-1H-pyrazole
PubChem CID61394753
Molecular FormulaC6H9N3O2
Molecular Weight155.16 g/mol
Exact Mass155.07
IUPAC Name4-nitro-5-propan-2-yl-1H-pyrazole
SMILESCC(C)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C6H9N3O2/c1-4(2)6-5(9(10)11)3-7-8-6/h3-4H,1-2H3,(H,7,8)
InChIKeyNQTVWBQUVAWSQD-UHFFFAOYSA-N
XLogP1.44
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.16
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1H-Pyrazole, 3-methyl-4-nitro-
CID 79255
3-(tert-butyl)-4-nitro-1H-pyrazole
CID 1473128
3-ethyl-4-nitro-1H-pyrazole
CID 12565207
5-ethyl-1H-pyrazol-4-amine
CID 23005646
5-cyclopropyl-4-nitro-1H-pyrazole
CID 56777242
3-cyclopropyl-1H-pyrazol-4-amine
CID 61395211
3-cyclobutyl-4-nitro-1H-pyrazole
CID 69281522
5-(1,1-difluoroethyl)-4-nitro-1H-pyrazole
CID 155858274
N-[(2Z)-3-(dimethylamino)-2-(4-nitro-1H-pyrazol-3-yl)prop-2-en-1-ylidene]-N-methylmethanaminium
CID 683536
4-nitro-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 67325173
5-(2,2-difluoroethyl)-4-nitro-1H-pyrazole
CID 67450863
5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole
CID 89456637

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-propan-2-yl-1H-pyrazole?
The IUPAC name of 4-nitro-5-propan-2-yl-1H-pyrazole (CID 61394753) is 4-nitro-5-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 4-nitro-5-propan-2-yl-1H-pyrazole?
The canonical SMILES for 4-nitro-5-propan-2-yl-1H-pyrazole is CC(C)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-5-propan-2-yl-1H-pyrazole?
The InChIKey is NQTVWBQUVAWSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2/c1-4(2)6-5(9(10)11)3-7-8-6/h3-4H,1-2H3,(H,7,8).
What are the key properties of 4-nitro-5-propan-2-yl-1H-pyrazole?
4-nitro-5-propan-2-yl-1H-pyrazole has a molecular weight of 155.16 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 61394753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).