3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole

C17H19N5O2 — CID 90146424

IUPAC3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole
SMILESCC(C)n1ccc(C(c2[nH]nc3cccc([N+](=O)[O-])c23)C2CC2)n1
InChIInChI=1S/C17H19N5O2/c1-10(2)21-9-8-13(20-21)15(11-6-7-11)17-16-12(18-19-17)4-3-5-14(16)22(23)24/h3-5,8-11,15H,6-7H2,1-2H3,(H,18,19)
InChIKeyJLXFLPOJYWJKFG-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.79
Rot. Bonds5

About 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole

3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole (PubChem CID 90146424) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole.

Molecular Properties

Compound Name3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole
PubChem CID90146424
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole
SMILESCC(C)n1ccc(C(c2[nH]nc3cccc([N+](=O)[O-])c23)C2CC2)n1
InChIInChI=1S/C17H19N5O2/c1-10(2)21-9-8-13(20-21)15(11-6-7-11)17-16-12(18-19-17)4-3-5-14(16)22(23)24/h3-5,8-11,15H,6-7H2,1-2H3,(H,18,19)
InChIKeyJLXFLPOJYWJKFG-UHFFFAOYSA-N
XLogP3.79
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole?
The IUPAC name of 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole (CID 90146424) is 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole.
What is the SMILES notation for 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole?
The canonical SMILES for 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole is CC(C)n1ccc(C(c2[nH]nc3cccc([N+](=O)[O-])c23)C2CC2)n1.
What is the InChIKey of 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole?
The InChIKey is JLXFLPOJYWJKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-10(2)21-9-8-13(20-21)15(11-6-7-11)17-16-12(18-19-17)4-3-5-14(16)22(23)24/h3-5,8-11,15H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole?
3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole has a molecular weight of 325.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(1-propan-2-ylpyrazol-3-yl)methyl]-4-nitro-2H-indazole is sourced from PubChem (CID 90146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).