1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate

C13H13N3O4 — CID 71974723

IUPAC1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
SMILESCC(Cn1cccn1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-10(9-15-8-2-7-14-15)20-13(17)11-3-5-12(6-4-11)16(18)19/h2-8,10H,9H2,1H3
InChIKeyZPRQGBBJHPCNDX-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.04
Rot. Bonds5

About 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate

1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate (PubChem CID 71974723) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate.

Molecular Properties

Compound Name1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
PubChem CID71974723
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate
SMILESCC(Cn1cccn1)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-10(9-15-8-2-7-14-15)20-13(17)11-3-5-12(6-4-11)16(18)19/h2-8,10H,9H2,1H3
InChIKeyZPRQGBBJHPCNDX-UHFFFAOYSA-N
XLogP2.04
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

butan-2-yl 4-nitrobenzoate
CID 591695
[(2S)-1-pyrazol-1-ylpropan-2-yl] pyridine-3-carboxylate
CID 97088036
pentan-3-yl 4-nitrobenzoate
CID 91720901
[(2R)-1-pyrazol-1-ylpropan-2-yl] 2-methoxypyridine-3-carboxylate
CID 97136672
[(2R)-1-pyrazol-1-ylpropan-2-yl] 3-methylsulfanylimidazo[1,5-a]pyridine-1-carboxylate
CID 96534927
1-pyrazol-1-ylpropan-2-yl 3-methylsulfanylimidazo[1,5-a]pyridine-1-carboxylate
CID 71859589
[(2S)-1-pyrazol-1-ylpropan-2-yl] 3-methoxythiophene-2-carboxylate
CID 96534914
3-bromobutan-2-yl 4-nitrobenzoate
CID 70001751
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555
5-nitro-2-(1-pyrazol-1-ylpropan-2-ylamino)benzoic acid
CID 61461042
2-oxobutyl 4-nitrobenzoate
CID 121296257

Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate?
The IUPAC name of 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate (CID 71974723) is 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate.
What is the SMILES notation for 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate?
The canonical SMILES for 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate is CC(Cn1cccn1)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate?
The InChIKey is ZPRQGBBJHPCNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-10(9-15-8-2-7-14-15)20-13(17)11-3-5-12(6-4-11)16(18)19/h2-8,10H,9H2,1H3.
What are the key properties of 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate?
1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate has a molecular weight of 275.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-ylpropan-2-yl 4-nitrobenzoate is sourced from PubChem (CID 71974723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).