2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole

C14H15N5O2 — CID 90308693

IUPAC2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole
SMILESCC(C)(C)n1cc2cc([N+](=O)[O-])cc(-n3cccn3)c2n1
InChIInChI=1S/C14H15N5O2/c1-14(2,3)18-9-10-7-11(19(20)21)8-12(13(10)16-18)17-6-4-5-15-17/h4-9H,1-3H3
InChIKeyGWOZWMVJDMWBPN-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.89
Rot. Bonds2

About 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole

2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole (PubChem CID 90308693) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole.

Molecular Properties

Compound Name2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole
PubChem CID90308693
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole
SMILESCC(C)(C)n1cc2cc([N+](=O)[O-])cc(-n3cccn3)c2n1
InChIInChI=1S/C14H15N5O2/c1-14(2,3)18-9-10-7-11(19(20)21)8-12(13(10)16-18)17-6-4-5-15-17/h4-9H,1-3H3
InChIKeyGWOZWMVJDMWBPN-UHFFFAOYSA-N
XLogP2.89
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole?
The IUPAC name of 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole (CID 90308693) is 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole.
What is the SMILES notation for 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole?
The canonical SMILES for 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole is CC(C)(C)n1cc2cc([N+](=O)[O-])cc(-n3cccn3)c2n1.
What is the InChIKey of 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole?
The InChIKey is GWOZWMVJDMWBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2,3)18-9-10-7-11(19(20)21)8-12(13(10)16-18)17-6-4-5-15-17/h4-9H,1-3H3.
What are the key properties of 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole?
2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole has a molecular weight of 285.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-nitro-7-pyrazol-1-ylindazole is sourced from PubChem (CID 90308693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).