N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide

C25H29N5O5 — CID 46280284

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)c1
InChIInChI=1S/C25H29N5O5/c1-34-21-7-8-23(35-2)18(15-21)11-14-27-25(31)22-16-28-29(24(22)17-9-12-26-13-10-17)19-3-5-20(6-4-19)30(32)33/h3-8,15-17,26H,9-14H2,1-2H3,(H,27,31)
InChIKeyKGCXFFUBIJWKRX-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.24
Rot. Bonds9

About N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide

N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (PubChem CID 46280284) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
PubChem CID46280284
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESCOc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)c1
InChIInChI=1S/C25H29N5O5/c1-34-21-7-8-23(35-2)18(15-21)11-14-27-25(31)22-16-28-29(24(22)17-9-12-26-13-10-17)19-3-5-20(6-4-19)30(32)33/h3-8,15-17,26H,9-14H2,1-2H3,(H,27,31)
InChIKeyKGCXFFUBIJWKRX-UHFFFAOYSA-N
XLogP3.24
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3-ethoxypropyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053286
N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053303
1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053226
N,1-bis(4-methoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20953785
N-(4-ethylphenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053274
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924020
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
N-(2,4-dichlorophenyl)-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 46280275
(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-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55756772
N-[2-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 119705639

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (CID 46280284) is N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is COc1ccc(OC)c(CCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCNCC2)c1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The InChIKey is KGCXFFUBIJWKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-34-21-7-8-23(35-2)18(15-21)11-14-27-25(31)22-16-28-29(24(22)17-9-12-26-13-10-17)19-3-5-20(6-4-19)30(32)33/h3-8,15-17,26H,9-14H2,1-2H3,(H,27,31).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-1-(4-nitrophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 46280284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).