4-nitro-1-(2-phenylpropan-2-yl)pyrazole

C12H13N3O2 — CID 71259543

IUPAC4-nitro-1-(2-phenylpropan-2-yl)pyrazole
SMILESCC(C)(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13N3O2/c1-12(2,10-6-4-3-5-7-10)14-9-11(8-13-14)15(16)17/h3-9H,1-2H3
InChIKeyPHMIORKWEJTEQS-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.57
Rot. Bonds3

About 4-nitro-1-(2-phenylpropan-2-yl)pyrazole

4-nitro-1-(2-phenylpropan-2-yl)pyrazole (PubChem CID 71259543) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 4-nitro-1-(2-phenylpropan-2-yl)pyrazole.

Molecular Properties

Compound Name4-nitro-1-(2-phenylpropan-2-yl)pyrazole
PubChem CID71259543
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name4-nitro-1-(2-phenylpropan-2-yl)pyrazole
SMILESCC(C)(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H13N3O2/c1-12(2,10-6-4-3-5-7-10)14-9-11(8-13-14)15(16)17/h3-9H,1-2H3
InChIKeyPHMIORKWEJTEQS-UHFFFAOYSA-N
XLogP2.57
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.57
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

4-nitro-1-phenylpyrazole
CID 2755894
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
N-[(2S)-2-methoxy-2-phenylethyl]-2-methyl-2-(4-nitropyrazol-1-yl)propanamide
CID 95156216
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
CID 115001116
(2S)-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]propanoic acid
CID 119238416
3-(4-fluorophenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 19326333
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
2-methyl-2-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120697796
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
1-[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166615
3-[4-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]prop-2-enoic acid
CID 91943301
3-(3-fluoro-4-methylphenyl)-5-[2-(4-nitropyrazol-1-yl)propan-2-yl]-1,2,4-oxadiazole
CID 126837679

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(2-phenylpropan-2-yl)pyrazole?
The IUPAC name of 4-nitro-1-(2-phenylpropan-2-yl)pyrazole (CID 71259543) is 4-nitro-1-(2-phenylpropan-2-yl)pyrazole.
What is the SMILES notation for 4-nitro-1-(2-phenylpropan-2-yl)pyrazole?
The canonical SMILES for 4-nitro-1-(2-phenylpropan-2-yl)pyrazole is CC(C)(c1ccccc1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-nitro-1-(2-phenylpropan-2-yl)pyrazole?
The InChIKey is PHMIORKWEJTEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-12(2,10-6-4-3-5-7-10)14-9-11(8-13-14)15(16)17/h3-9H,1-2H3.
What are the key properties of 4-nitro-1-(2-phenylpropan-2-yl)pyrazole?
4-nitro-1-(2-phenylpropan-2-yl)pyrazole has a molecular weight of 231.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(2-phenylpropan-2-yl)pyrazole is sourced from PubChem (CID 71259543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).