1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide

C25H27N5O6 — CID 55758643

IUPAC1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C25H27N5O6/c1-16-12-23(29(27-16)19-4-6-20(7-5-19)30(33)34)26-24(31)17-8-10-28(11-9-17)25(32)18-13-21(35-2)15-22(14-18)36-3/h4-7,12-15,17H,8-11H2,1-3H3,(H,26,31)
InChIKeyBVNNARNZAQHVRY-UHFFFAOYSA-N
MW493.52 g/mol
LogP3.60
Rot. Bonds7

About 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide

1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide (PubChem CID 55758643) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide
PubChem CID55758643
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C25H27N5O6/c1-16-12-23(29(27-16)19-4-6-20(7-5-19)30(33)34)26-24(31)17-8-10-28(11-9-17)25(32)18-13-21(35-2)15-22(14-18)36-3/h4-7,12-15,17H,8-11H2,1-3H3,(H,26,31)
InChIKeyBVNNARNZAQHVRY-UHFFFAOYSA-N
XLogP3.60
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
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-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 55796103
1-(3,5-dimethoxybenzoyl)-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 46471788
1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
CID 55668421
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55870185
1-(3,5-dimethoxybenzoyl)-N-(4-ethyl-2-pyridinyl)piperidine-4-carboxamide
CID 162630508
N-(5-amino-2-methylphenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 120568265
N-cyclopropyl-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 113002527
N-(2-aminophenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 119422420
3,5-dimethoxy-N-(5-methyl-2-phenylpyrazol-3-yl)benzamide
CID 2359886
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507983
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 95149464

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide (CID 55758643) is 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide is COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3cc(C)nn3-c3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide?
The InChIKey is BVNNARNZAQHVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-16-12-23(29(27-16)19-4-6-20(7-5-19)30(33)34)26-24(31)17-8-10-28(11-9-17)25(32)18-13-21(35-2)15-22(14-18)36-3/h4-7,12-15,17H,8-11H2,1-3H3,(H,26,31).
What are the key properties of 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide?
1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide has a molecular weight of 493.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 55758643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).