N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride

C16H21ClN6O4 — CID 119479853

IUPACN-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H20N6O4.ClH/c17-5-6-18-15(23)10-2-1-7-21(9-10)16(24)14-12-8-11(22(25)26)3-4-13(12)19-20-14;/h3-4,8,10H,1-2,5-7,9,17H2,(H,18,23)(H,19,20);1H
InChIKeyLCIJFNMIHXRUFJ-UHFFFAOYSA-N
MW396.84 g/mol
LogP0.82
Rot. Bonds5

About N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride (PubChem CID 119479853) has the molecular formula C16H21ClN6O4 and a molecular weight of 396.84 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
PubChem CID119479853
Molecular FormulaC16H21ClN6O4
Molecular Weight396.84 g/mol
Exact Mass396.13
IUPAC NameN-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H20N6O4.ClH/c17-5-6-18-15(23)10-2-1-7-21(9-10)16(24)14-12-8-11(22(25)26)3-4-13(12)19-20-14;/h3-4,8,10H,1-2,5-7,9,17H2,(H,18,23)(H,19,20);1H
InChIKeyLCIJFNMIHXRUFJ-UHFFFAOYSA-N
XLogP0.82
TPSA147.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 50.82
H-Bond Donors ≤ 53
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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Related Compounds

N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 119539126
N-(2-aminoethyl)-1-(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 119481533
N-[(4-fluorophenyl)methyl]-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-4-carboxamide
CID 78902097
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119481071
N-(2-aminoethyl)-1-(5-methyl-2-nitrobenzoyl)piperidine-3-carboxamide
CID 119480572
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 86946002
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 120805645
4-(5-nitro-1H-indazole-3-carbonyl)morpholine-2-carboxylic acid
CID 119239312
N-(2-aminoethyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479473

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride (CID 119479853) is N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride?
The InChIKey is LCIJFNMIHXRUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4.ClH/c17-5-6-18-15(23)10-2-1-7-21(9-10)16(24)14-12-8-11(22(25)26)3-4-13(12)19-20-14;/h3-4,8,10H,1-2,5-7,9,17H2,(H,18,23)(H,19,20);1H.
What are the key properties of N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride has a molecular weight of 396.84 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119479853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).