3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide

C26H31N5O4 — CID 3565114

IUPAC3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCCN3CCCCC3C)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C26H31N5O4/c1-19-7-3-4-15-29(19)16-6-14-27-26(32)25-18-24(20-8-5-9-23(17-20)35-2)28-30(25)21-10-12-22(13-11-21)31(33)34/h5,8-13,17-19H,3-4,6-7,14-16H2,1-2H3,(H,27,32)
InChIKeyJBUISXMZKKNMGU-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.45
Rot. Bonds9

About 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide

3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide (PubChem CID 3565114) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
PubChem CID3565114
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCCCN3CCCCC3C)n(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C26H31N5O4/c1-19-7-3-4-15-29(19)16-6-14-27-26(32)25-18-24(20-8-5-9-23(17-20)35-2)28-30(25)21-10-12-22(13-11-21)31(33)34/h5,8-13,17-19H,3-4,6-7,14-16H2,1-2H3,(H,27,32)
InChIKeyJBUISXMZKKNMGU-UHFFFAOYSA-N
XLogP4.45
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
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

3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazole-5-carboxamide
CID 42755478
3-(4-methoxyphenyl)-1-(3-methylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrazole-5-carboxamide
CID 3921489
N-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazole-5-carboxamide
CID 5254174
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4318114
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42755464
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 4553947
1-(4-fluorophenyl)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 4984524
2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
CID 9473476
N-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3359659
1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrazole-5-carboxamide
CID 4542622
3-(3,4-dimethylphenyl)-1-(4-nitrophenyl)-N-(2-piperidin-1-ylethyl)pyrazole-5-carboxamide
CID 42758402

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide (CID 3565114) is 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCCCN3CCCCC3C)n(-c3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
The InChIKey is JBUISXMZKKNMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-19-7-3-4-15-29(19)16-6-14-27-26(32)25-18-24(20-8-5-9-23(17-20)35-2)28-30(25)21-10-12-22(13-11-21)31(33)34/h5,8-13,17-19H,3-4,6-7,14-16H2,1-2H3,(H,27,32).
What are the key properties of 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide?
3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-1-(4-nitrophenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3565114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).