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

C23H26ClN5O3 — CID 146053274

IUPACN-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)cc1.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-2-16-3-5-18(6-4-16)26-23(29)21-15-25-27(22(21)17-11-13-24-14-12-17)19-7-9-20(10-8-19)28(30)31;/h3-10,15,17,24H,2,11-14H2,1H3,(H,26,29);1H
InChIKeyILRYDEOBJCLNEU-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.48
Rot. Bonds6

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

N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146053274) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146053274
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC NameN-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)cc1.Cl
InChIInChI=1S/C23H25N5O3.ClH/c1-2-16-3-5-18(6-4-16)26-23(29)21-15-25-27(22(21)17-11-13-24-14-12-17)19-7-9-20(10-8-19)28(30)31;/h3-10,15,17,24H,2,11-14H2,1H3,(H,26,29);1H
InChIKeyILRYDEOBJCLNEU-UHFFFAOYSA-N
XLogP4.48
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.48
H-Bond Donors ≤ 52
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-(4-ethylphenyl)-1-(3-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053168
N-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053286
N,1-bis(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20867242
N,1-bis(4-methoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20953785
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280275
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
(4-methylpiperazin-1-yl)-[1-(4-nitrophenyl)-5-piperidin-4-ylpyrazol-4-yl]methanone
CID 46280255
N-(4-methoxyphenyl)-1-(4-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20953848
N-(4-acetylphenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20953788
N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924035
N-(2-ethylphenyl)-1-(4-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146051701
[4-(4-nitrophenyl)piperazin-1-yl]-(1-phenyl-5-piperidin-4-ylpyrazol-4-yl)methanone;hydrochloride
CID 146053307

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146053274) is N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is CCc1ccc(NC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)cc1.Cl.
What is the InChIKey of N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is ILRYDEOBJCLNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3.ClH/c1-2-16-3-5-18(6-4-16)26-23(29)21-15-25-27(22(21)17-11-13-24-14-12-17)19-7-9-20(10-8-19)28(30)31;/h3-10,15,17,24H,2,11-14H2,1H3,(H,26,29);1H.
What are the key properties of N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 455.95 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).