N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C27H33N5O3 — CID 163275793

IUPACN-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCC(C)CC2)cc1
InChIInChI=1S/C27H33N5O3/c1-17-5-7-21(8-6-17)25(30-26(33)23-13-15-28-31(23)4)27(34)29-22-11-9-20(10-12-22)24-18(2)14-16-32(35)19(24)3/h9-17,21,25H,5-8H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyQMHSUKSCGKMIFK-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.90
Rot. Bonds6

About N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 163275793) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID163275793
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCC(C)CC2)cc1
InChIInChI=1S/C27H33N5O3/c1-17-5-7-21(8-6-17)25(30-26(33)23-13-15-28-31(23)4)27(34)29-22-11-9-20(10-12-22)24-18(2)14-16-32(35)19(24)3/h9-17,21,25H,5-8H2,1-4H3,(H,29,34)(H,30,33)
InChIKeyQMHSUKSCGKMIFK-UHFFFAOYSA-N
XLogP3.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175963866
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide
CID 163275835
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
CID 175717836
tert-butyl N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 170425348
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514297
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-2-fluoroanilino]-1-[(4S)-4-fluorocycloheptyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514422
N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 162362434
N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275751
N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 175963882
3-(aminomethyl)-N-[(1S)-1-cyclohexyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-1,2-oxazole-4-carboxamide
CID 163275719

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 163275793) is N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C)C2CCC(C)CC2)cc1.
What is the InChIKey of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is QMHSUKSCGKMIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-17-5-7-21(8-6-17)25(30-26(33)23-13-15-28-31(23)4)27(34)29-22-11-9-20(10-12-22)24-18(2)14-16-32(35)19(24)3/h9-17,21,25H,5-8H2,1-4H3,(H,29,34)(H,30,33).
What are the key properties of N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 163275793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).