3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one

C18H15N5O4 — CID 4638581

IUPAC3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
SMILESCc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N5O4/c1-10-15(16(19)22(21-10)11-5-3-2-4-6-11)18(25)13-9-12(23(26)27)7-8-14(13)20-17(18)24/h2-9,25H,19H2,1H3,(H,20,24)
InChIKeyFWUURSFWONSINN-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.86
Rot. Bonds3

About 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one

3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one (PubChem CID 4638581) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
PubChem CID4638581
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one
SMILESCc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H15N5O4/c1-10-15(16(19)22(21-10)11-5-3-2-4-6-11)18(25)13-9-12(23(26)27)7-8-14(13)20-17(18)24/h2-9,25H,19H2,1H3,(H,20,24)
InChIKeyFWUURSFWONSINN-UHFFFAOYSA-N
XLogP1.86
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
The IUPAC name of 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one (CID 4638581) is 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one.
What is the SMILES notation for 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
The canonical SMILES for 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one is Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
The InChIKey is FWUURSFWONSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-10-15(16(19)22(21-10)11-5-3-2-4-6-11)18(25)13-9-12(23(26)27)7-8-14(13)20-17(18)24/h2-9,25H,19H2,1H3,(H,20,24).
What are the key properties of 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one?
3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one has a molecular weight of 365.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-3-hydroxy-5-nitro-1H-indol-2-one is sourced from PubChem (CID 4638581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).