N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride

C18H23ClN6O4 — CID 119481071

IUPACN-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C18H22N6O4.ClH/c19-7-8-20-17(25)13-3-2-9-22(12-13)18(26)16-6-10-23(21-16)14-4-1-5-15(11-14)24(27)28;/h1,4-6,10-11,13H,2-3,7-9,12,19H2,(H,20,25);1H
InChIKeyMELYRZOTUYGGHA-UHFFFAOYSA-N
MW422.87 g/mol
LogP1.13
Rot. Bonds6

About N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride

N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride (PubChem CID 119481071) has the molecular formula C18H23ClN6O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
PubChem CID119481071
Molecular FormulaC18H23ClN6O4
Molecular Weight422.87 g/mol
Exact Mass422.15
IUPAC NameN-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
SMILESCl.NCCNC(=O)C1CCCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1
InChIInChI=1S/C18H22N6O4.ClH/c19-7-8-20-17(25)13-3-2-9-22(12-13)18(26)16-6-10-23(21-16)14-4-1-5-15(11-14)24(27)28;/h1,4-6,10-11,13H,2-3,7-9,12,19H2,(H,20,25);1H
InChIKeyMELYRZOTUYGGHA-UHFFFAOYSA-N
XLogP1.13
TPSA136.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 51.13
H-Bond Donors ≤ 52
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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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119411732
[3-(hydroxymethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 110911462
N-(2-aminoethyl)-1-(2-methyl-5-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119479704
(4-aminopiperidin-1-yl)-[1-(3-nitrophenyl)pyrazol-3-yl]methanone
CID 119375214
N-cyclopropyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 55903130
N-(2-aminoethyl)-1-(5-nitro-1H-indazole-3-carbonyl)piperidine-3-carboxamide;hydrochloride
CID 119479853
N-(2-aminoethyl)-1-[3-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxamide
CID 119482001
N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
N-(2-aminoethyl)-1-(2-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119480361
[1-(3-nitrophenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996077
1-[1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167190
N-[1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 34353997

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
The IUPAC name of N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride (CID 119481071) is N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride is Cl.NCCNC(=O)C1CCCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)C1.
What is the InChIKey of N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
The InChIKey is MELYRZOTUYGGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4.ClH/c19-7-8-20-17(25)13-3-2-9-22(12-13)18(26)16-6-10-23(21-16)14-4-1-5-15(11-14)24(27)28;/h1,4-6,10-11,13H,2-3,7-9,12,19H2,(H,20,25);1H.
What are the key properties of N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride?
N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride has a molecular weight of 422.87 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119481071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).