2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide

C18H17BrN4OS — CID 86968197

IUPAC2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
SMILESCc1cnn(CCNC(=O)c2cccnc2Sc2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrN4OS/c1-13-11-22-23(12-13)10-9-20-17(24)16-3-2-8-21-18(16)25-15-6-4-14(19)5-7-15/h2-8,11-12H,9-10H2,1H3,(H,20,24)
InChIKeyXGXNLWHMMNUCPU-UHFFFAOYSA-N
MW417.33 g/mol
LogP3.93
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide

2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 86968197) has the molecular formula C18H17BrN4OS and a molecular weight of 417.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID86968197
Molecular FormulaC18H17BrN4OS
Molecular Weight417.33 g/mol
Exact Mass416.03
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide
SMILESCc1cnn(CCNC(=O)c2cccnc2Sc2ccc(Br)cc2)c1
InChIInChI=1S/C18H17BrN4OS/c1-13-11-22-23(12-13)10-9-20-17(24)16-3-2-8-21-18(16)25-15-6-4-14(19)5-7-15/h2-8,11-12H,9-10H2,1H3,(H,20,24)
InChIKeyXGXNLWHMMNUCPU-UHFFFAOYSA-N
XLogP3.93
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 78854403
3-bromo-2-methyl-N-[2-(4-methylpyrazol-1-yl)ethyl]benzamide
CID 103707551
propan-2-yl 2-[[2-(4-bromophenyl)sulfanylpyridine-3-carbonyl]amino]acetate
CID 56550977
2-(4-bromophenyl)sulfanyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 55514779
N-[2-(4-methylpyrazol-1-yl)ethyl]-2-sulfanylbenzamide
CID 114130493
2-(4-bromophenyl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide
CID 32615992
2-(4-bromophenyl)sulfanyl-N-cyclopropylpyridine-3-carboxamide
CID 47100478
2-(4-bromophenyl)sulfanyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 37423254
2-(4-bromophenyl)sulfanyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-3-carboxamide
CID 55720549
2-(4-bromophenyl)sulfanyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)pyridine-3-carboxamide
CID 55602413
N-hexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 32647200
N-(3-hydroxybutyl)-2-phenylsulfanylpyridine-3-carboxamide
CID 111428918

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide (CID 86968197) is 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide is Cc1cnn(CCNC(=O)c2cccnc2Sc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is XGXNLWHMMNUCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4OS/c1-13-11-22-23(12-13)10-9-20-17(24)16-3-2-8-21-18(16)25-15-6-4-14(19)5-7-15/h2-8,11-12H,9-10H2,1H3,(H,20,24).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide?
2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 417.33 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[2-(4-methylpyrazol-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 86968197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).