[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate

C20H19N3O4 — CID 42726828

IUPAC[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-13(2)18-12-19(27-20(24)17-7-5-4-6-14(17)3)22(21-18)15-8-10-16(11-9-15)23(25)26/h4-13H,1-3H3
InChIKeyNUZNPOGKRLMBIP-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.43
Rot. Bonds5

About [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate

[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate (PubChem CID 42726828) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
PubChem CID42726828
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O4/c1-13(2)18-12-19(27-20(24)17-7-5-4-6-14(17)3)22(21-18)15-8-10-16(11-9-15)23(25)26/h4-13H,1-3H3
InChIKeyNUZNPOGKRLMBIP-UHFFFAOYSA-N
XLogP4.43
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.43
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

[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 3,5,5-trimethylhexanoate
CID 42726829
[1-(4-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] 4-nitrobenzenesulfonate
CID 42727037
(3-tert-butyl-1-phenylpyrazol-5-yl) 2-methylbenzoate
CID 42726675
[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-5-yl] naphthalene-1-carboxylate
CID 7296154
[1-(3,4-dichlorophenyl)-3-propan-2-ylpyrazol-5-yl] benzoate
CID 1061693
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
[(2E)-3,7-dimethylocta-2,6-dienyl] 1-(4-nitrophenyl)-3-propan-2-ylpyrazole-5-carboxylate
CID 52920575
[1-(2,4-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-methyl-3-nitrobenzoate
CID 42727198
benzyl 1-(4-nitrophenyl)-5-propan-2-ylpyrazole-4-carboxylate
CID 11013987
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2-methylphenyl)acetamide
CID 55519581
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536

Frequently Asked Questions

What is the IUPAC name of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate?
The IUPAC name of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate (CID 42726828) is [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate.
What is the SMILES notation for [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate?
The canonical SMILES for [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1cc(C(C)C)nn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate?
The InChIKey is NUZNPOGKRLMBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13(2)18-12-19(27-20(24)17-7-5-4-6-14(17)3)22(21-18)15-8-10-16(11-9-15)23(25)26/h4-13H,1-3H3.
What are the key properties of [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate?
[1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate has a molecular weight of 365.39 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-nitrophenyl)-3-propan-2-ylpyrazol-5-yl] 2-methylbenzoate is sourced from PubChem (CID 42726828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).