3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole

C13H14N4O2 — CID 141430346

IUPAC3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(N3CCC3)n[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c1-9-3-4-10(7-12(9)17(18)19)11-8-13(15-14-11)16-5-2-6-16/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyYCVWZFQEEVJDRK-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.50
Rot. Bonds3

About 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole

3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole (PubChem CID 141430346) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
PubChem CID141430346
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole
SMILESCc1ccc(-c2cc(N3CCC3)n[nH]2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O2/c1-9-3-4-10(7-12(9)17(18)19)11-8-13(15-14-11)16-5-2-6-16/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
InChIKeyYCVWZFQEEVJDRK-UHFFFAOYSA-N
XLogP2.50
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.50
H-Bond Donors ≤ 51
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-[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 91914495
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
[4-[5-(3,4-dimethylphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 91887685
3-(4-methyl-3-nitrophenyl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 53263259
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
1,2,3-trichloro-5-(4-methyl-3-nitrophenyl)benzene
CID 134628498
2-amino-5-(4-methyl-3-nitrophenyl)-1H-pyrrole-3-carboxylic acid
CID 82365028
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
4-cyclopropyl-3-(4-methyl-3-nitrophenyl)-1,2,4-triazole
CID 115394156
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole?
The IUPAC name of 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole (CID 141430346) is 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole.
What is the SMILES notation for 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole?
The canonical SMILES for 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole is Cc1ccc(-c2cc(N3CCC3)n[nH]2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole?
The InChIKey is YCVWZFQEEVJDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-9-3-4-10(7-12(9)17(18)19)11-8-13(15-14-11)16-5-2-6-16/h3-4,7-8H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole?
3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole has a molecular weight of 258.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-yl)-5-(4-methyl-3-nitrophenyl)-1H-pyrazole is sourced from PubChem (CID 141430346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).