N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide

C21H19ClN6O2S — CID 143716744

IUPACN-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide
SMILESCN(C)Sc1ccc(-n2cc(CNC(=O)c3cccn4c(C=O)cnc34)cn2)cc1Cl
InChIInChI=1S/C21H19ClN6O2S/c1-26(2)31-19-6-5-15(8-18(19)22)28-12-14(10-25-28)9-24-21(30)17-4-3-7-27-16(13-29)11-23-20(17)27/h3-8,10-13H,9H2,1-2H3,(H,24,30)
InChIKeyQAXHPOZEIGMYSM-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.48
Rot. Bonds7

About N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide

N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide (PubChem CID 143716744) has the molecular formula C21H19ClN6O2S and a molecular weight of 454.94 g/mol. Its IUPAC name is N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide
PubChem CID143716744
Molecular FormulaC21H19ClN6O2S
Molecular Weight454.94 g/mol
Exact Mass454.10
IUPAC NameN-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide
SMILESCN(C)Sc1ccc(-n2cc(CNC(=O)c3cccn4c(C=O)cnc34)cn2)cc1Cl
InChIInChI=1S/C21H19ClN6O2S/c1-26(2)31-19-6-5-15(8-18(19)22)28-12-14(10-25-28)9-24-21(30)17-4-3-7-27-16(13-29)11-23-20(17)27/h3-8,10-13H,9H2,1-2H3,(H,24,30)
InChIKeyQAXHPOZEIGMYSM-UHFFFAOYSA-N
XLogP3.48
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
2-N-ethyl-8-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]imidazo[1,2-a]pyridine-2,8-dicarboxamide
CID 59588339
5-bromo-2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 134036052
2,5-dichloro-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 42044485
2-chloro-5-(diethylsulfamoyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 17483208
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]furan-3-carboxamide
CID 106685695
2-(2-methoxyethoxy)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 55996337
2-N-[[1-[3-chloro-4-(dimethylsulfamoyl)phenyl]pyrazol-4-yl]methyl]-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 59406318
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzamide
CID 86968387
5-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51112071
2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 112821059

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide?
The IUPAC name of N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide (CID 143716744) is N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide.
What is the SMILES notation for N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide?
The canonical SMILES for N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide is CN(C)Sc1ccc(-n2cc(CNC(=O)c3cccn4c(C=O)cnc34)cn2)cc1Cl.
What is the InChIKey of N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide?
The InChIKey is QAXHPOZEIGMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2S/c1-26(2)31-19-6-5-15(8-18(19)22)28-12-14(10-25-28)9-24-21(30)17-4-3-7-27-16(13-29)11-23-20(17)27/h3-8,10-13H,9H2,1-2H3,(H,24,30).
What are the key properties of N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide?
N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide has a molecular weight of 454.94 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-chloro-4-(dimethylaminosulfanyl)phenyl]pyrazol-4-yl]methyl]-3-formylimidazo[1,2-a]pyridine-8-carboxamide is sourced from PubChem (CID 143716744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).