N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H31N5O3 — CID 163275751

IUPACN-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2)c(C)[n+]([O-])c1
InChIInChI=1S/C26H31N5O3/c1-17-15-22(18(2)31(34)16-17)19-9-11-21(12-10-19)28-26(33)24(20-7-5-4-6-8-20)29-25(32)23-13-14-27-30(23)3/h9-16,20,24H,4-8H2,1-3H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeyBCBIBOBPCZMOCX-DEOSSOPVSA-N
MW461.57 g/mol
LogP3.65
Rot. Bonds6

About N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 163275751) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID163275751
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2)c(C)[n+]([O-])c1
InChIInChI=1S/C26H31N5O3/c1-17-15-22(18(2)31(34)16-17)19-9-11-21(12-10-19)28-26(33)24(20-7-5-4-6-8-20)29-25(32)23-13-14-27-30(23)3/h9-16,20,24H,4-8H2,1-3H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeyBCBIBOBPCZMOCX-DEOSSOPVSA-N
XLogP3.65
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.65
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'}

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Related Compounds

N-[1-cycloheptyl-2-[4-(4-methyl-1,2,4-triazol-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148835
N-[(1S)-1-cyclohexyl-2-[3-fluoro-4-(2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514321
N-[1-cyclohexyl-2-[3-fluoro-4-(4-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425401
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-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 163275793
N-[1-cyclohexyl-2-[4-[3-(1-hydroxyethyl)-5-methyl-1H-pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175152370
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425307
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-[(1S)-2-[4-(4-chloro-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514331
CID 175787079
CID 175787079
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-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-2,5-difluoroanilino]-1-cyclohexyl-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425286

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 163275751) is N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cc(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)cc2)c(C)[n+]([O-])c1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is BCBIBOBPCZMOCX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-17-15-22(18(2)31(34)16-17)19-9-11-21(12-10-19)28-26(33)24(20-7-5-4-6-8-20)29-25(32)23-13-14-27-30(23)3/h9-16,20,24H,4-8H2,1-3H3,(H,28,33)(H,29,32)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-(2,5-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 163275751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).