(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride

C14H18ClN5O3 — CID 120571128

IUPAC(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1C.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-8-9(2)18(6-5-15-8)14(20)13-11-7-10(19(21)22)3-4-12(11)16-17-13;/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17);1H
InChIKeyGSDPIFFFWLVBNX-UHFFFAOYSA-N
MW339.78 g/mol
LogP1.72
Rot. Bonds2

About (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride

(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride (PubChem CID 120571128) has the molecular formula C14H18ClN5O3 and a molecular weight of 339.78 g/mol. Its IUPAC name is (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
PubChem CID120571128
Molecular FormulaC14H18ClN5O3
Molecular Weight339.78 g/mol
Exact Mass339.11
IUPAC Name(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride
SMILESCC1NCCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1C.Cl
InChIInChI=1S/C14H17N5O3.ClH/c1-8-9(2)18(6-5-15-8)14(20)13-11-7-10(19(21)22)3-4-12(11)16-17-13;/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17);1H
InChIKeyGSDPIFFFWLVBNX-UHFFFAOYSA-N
XLogP1.72
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.72
H-Bond Donors ≤ 52
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 (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride?
The IUPAC name of (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride (CID 120571128) is (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride?
The canonical SMILES for (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride is CC1NCCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1C.Cl.
What is the InChIKey of (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride?
The InChIKey is GSDPIFFFWLVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.ClH/c1-8-9(2)18(6-5-15-8)14(20)13-11-7-10(19(21)22)3-4-12(11)16-17-13;/h3-4,7-9,15H,5-6H2,1-2H3,(H,16,17);1H.
What are the key properties of (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride?
(2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride has a molecular weight of 339.78 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylpiperazin-1-yl)-(5-nitro-1H-indazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120571128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).