1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole

C19H18N4O2 — CID 90008532

IUPAC1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole
SMILESCc1cc(-c2ccc(CN3CCc4cc([N+](=O)[O-])ccc43)cc2)n[nH]1
InChIInChI=1S/C19H18N4O2/c1-13-10-18(21-20-13)15-4-2-14(3-5-15)12-22-9-8-16-11-17(23(24)25)6-7-19(16)22/h2-7,10-11H,8-9,12H2,1H3,(H,20,21)
InChIKeyPSAYWGWOPZKXSO-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.86
Rot. Bonds4

About 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole

1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole (PubChem CID 90008532) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole.

Molecular Properties

Compound Name1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole
PubChem CID90008532
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole
SMILESCc1cc(-c2ccc(CN3CCc4cc([N+](=O)[O-])ccc43)cc2)n[nH]1
InChIInChI=1S/C19H18N4O2/c1-13-10-18(21-20-13)15-4-2-14(3-5-15)12-22-9-8-16-11-17(23(24)25)6-7-19(16)22/h2-7,10-11H,8-9,12H2,1H3,(H,20,21)
InChIKeyPSAYWGWOPZKXSO-UHFFFAOYSA-N
XLogP3.86
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole?
The IUPAC name of 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole (CID 90008532) is 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole.
What is the SMILES notation for 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole?
The canonical SMILES for 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole is Cc1cc(-c2ccc(CN3CCc4cc([N+](=O)[O-])ccc43)cc2)n[nH]1.
What is the InChIKey of 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole?
The InChIKey is PSAYWGWOPZKXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-13-10-18(21-20-13)15-4-2-14(3-5-15)12-22-9-8-16-11-17(23(24)25)6-7-19(16)22/h2-7,10-11H,8-9,12H2,1H3,(H,20,21).
What are the key properties of 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole?
1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole has a molecular weight of 334.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-methyl-1H-pyrazol-3-yl)phenyl]methyl]-5-nitro-2,3-dihydroindole is sourced from PubChem (CID 90008532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).