N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C20H28ClN5O4 — CID 146053286

IUPACN-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCCOCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCNCC1.Cl
InChIInChI=1S/C20H27N5O4.ClH/c1-2-29-13-3-10-22-20(26)18-14-23-24(19(18)15-8-11-21-12-9-15)16-4-6-17(7-5-16)25(27)28;/h4-7,14-15,21H,2-3,8-13H2,1H3,(H,22,26);1H
InChIKeyLTYLRYSLMOJECP-UHFFFAOYSA-N
MW437.93 g/mol
LogP2.83
Rot. Bonds9

About N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146053286) has the molecular formula C20H28ClN5O4 and a molecular weight of 437.93 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146053286
Molecular FormulaC20H28ClN5O4
Molecular Weight437.93 g/mol
Exact Mass437.18
IUPAC NameN-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCCOCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCNCC1.Cl
InChIInChI=1S/C20H27N5O4.ClH/c1-2-29-13-3-10-22-20(26)18-14-23-24(19(18)15-8-11-21-12-9-15)16-4-6-17(7-5-16)25(27)28;/h4-7,14-15,21H,2-3,8-13H2,1H3,(H,22,26);1H
InChIKeyLTYLRYSLMOJECP-UHFFFAOYSA-N
XLogP2.83
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053274
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280284
(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 46280255
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280275
N-(3-ethoxypropyl)-5-ethyl-1-(4-fluorophenyl)pyrazole-4-carboxamide
CID 31889145
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
CID 146053307
N-cyclopropyl-1-(4-nitrophenyl)-5-propylpyrazole-4-carboxamide
CID 83282099
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053080
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924239
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146053286) is N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is CCOCCCNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CCNCC1.Cl.
What is the InChIKey of N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is LTYLRYSLMOJECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4.ClH/c1-2-29-13-3-10-22-20(26)18-14-23-24(19(18)15-8-11-21-12-9-15)16-4-6-17(7-5-16)25(27)28;/h4-7,14-15,21H,2-3,8-13H2,1H3,(H,22,26);1H.
What are the key properties of N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 437.93 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).