1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one

C20H18N4O3 — CID 55452315

IUPAC1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H18N4O3/c25-20(22-11-10-16-12-18(24(26)27)7-8-19(16)22)9-6-15-13-21-23(14-15)17-4-2-1-3-5-17/h1-5,7-8,12-14H,6,9-11H2
InChIKeyZJFOMLYSTKMBAE-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.30
Rot. Bonds5

About 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one

1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one (PubChem CID 55452315) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
PubChem CID55452315
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
SMILESO=C(CCc1cnn(-c2ccccc2)c1)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C20H18N4O3/c25-20(22-11-10-16-12-18(24(26)27)7-8-19(16)22)9-6-15-13-21-23(14-15)17-4-2-1-3-5-17/h1-5,7-8,12-14H,6,9-11H2
InChIKeyZJFOMLYSTKMBAE-UHFFFAOYSA-N
XLogP3.30
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one (CID 55452315) is 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one is O=C(CCc1cnn(-c2ccccc2)c1)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
The InChIKey is ZJFOMLYSTKMBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-20(22-11-10-16-12-18(24(26)27)7-8-19(16)22)9-6-15-13-21-23(14-15)17-4-2-1-3-5-17/h1-5,7-8,12-14H,6,9-11H2.
What are the key properties of 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one?
1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one has a molecular weight of 362.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2,3-dihydroindol-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 55452315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).