N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride

C22H26ClN5O3 — CID 11362763

IUPACN-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1n[nH]c2ccccc12
InChIInChI=1S/C22H25N5O3.ClH/c28-22(21-19-3-1-2-4-20(19)24-25-21)23-15-17-10-13-26(14-11-17)12-9-16-5-7-18(8-6-16)27(29)30;/h1-8,17H,9-15H2,(H,23,28)(H,24,25);1H
InChIKeyNXIFNOXIZSGOIT-UHFFFAOYSA-N
MW443.94 g/mol
LogP3.58
Rot. Bonds7

About N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride

N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride (PubChem CID 11362763) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride
PubChem CID11362763
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC NameN-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1n[nH]c2ccccc12
InChIInChI=1S/C22H25N5O3.ClH/c28-22(21-19-3-1-2-4-20(19)24-25-21)23-15-17-10-13-26(14-11-17)12-9-16-5-7-18(8-6-16)27(29)30;/h1-8,17H,9-15H2,(H,23,28)(H,24,25);1H
InChIKeyNXIFNOXIZSGOIT-UHFFFAOYSA-N
XLogP3.58
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.58
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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Related Compounds

N-[(1-methylpiperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 18695627
5-(6-methyl-3-pyridinyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 127037293
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
CID 60598271
1-methyl-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]indazole-3-carboxamide;hydrochloride
CID 71462661
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]-2-methylindazole-3-carboxamide;hydrochloride
CID 24802626
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
1H-indazol-3-yl-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 60595450
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1H-indazole-3-carboxamide;hydrochloride
CID 119545241
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
N-(cyclobutylmethyl)-4-(1H-indazole-3-carbonyl)piperazine-1-carboxamide
CID 155946339
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride (CID 11362763) is N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride is Cl.O=C(NCC1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1)c1n[nH]c2ccccc12.
What is the InChIKey of N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride?
The InChIKey is NXIFNOXIZSGOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3.ClH/c28-22(21-19-3-1-2-4-20(19)24-25-21)23-15-17-10-13-26(14-11-17)12-9-16-5-7-18(8-6-16)27(29)30;/h1-8,17H,9-15H2,(H,23,28)(H,24,25);1H.
What are the key properties of N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride?
N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride has a molecular weight of 443.94 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 11362763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).