1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide

C20H19BrN6OS — CID 55772510

IUPAC1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide
SMILESCSCCC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1nnc2ccccn12
InChIInChI=1S/C20H19BrN6OS/c1-29-11-9-17(19-25-24-18-4-2-3-10-26(18)19)23-20(28)14-12-22-27(13-14)16-7-5-15(21)6-8-16/h2-8,10,12-13,17H,9,11H2,1H3,(H,23,28)
InChIKeyKHZXASSDKXQEHW-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.90
Rot. Bonds7

About 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide

1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide (PubChem CID 55772510) has the molecular formula C20H19BrN6OS and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide
PubChem CID55772510
Molecular FormulaC20H19BrN6OS
Molecular Weight471.38 g/mol
Exact Mass470.05
IUPAC Name1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide
SMILESCSCCC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1nnc2ccccn12
InChIInChI=1S/C20H19BrN6OS/c1-29-11-9-17(19-25-24-18-4-2-3-10-26(18)19)23-20(28)14-12-22-27(13-14)16-7-5-15(21)6-8-16/h2-8,10,12-13,17H,9,11H2,1H3,(H,23,28)
InChIKeyKHZXASSDKXQEHW-UHFFFAOYSA-N
XLogP3.90
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(tetrazol-1-yl)benzamide
CID 124541843
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
4-ethenyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 99783852
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
2,2,2-trichloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 23474192
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-phenylacetamide
CID 42652598
4-chloro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyridine-2-carboxamide
CID 86912959
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
N-[2-[[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 51285932
3,4-dimethyl-N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-sulfamoylbenzamide
CID 95777035

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide (CID 55772510) is 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide is CSCCC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)c1nnc2ccccn12.
What is the InChIKey of 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide?
The InChIKey is KHZXASSDKXQEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN6OS/c1-29-11-9-17(19-25-24-18-4-2-3-10-26(18)19)23-20(28)14-12-22-27(13-14)16-7-5-15(21)6-8-16/h2-8,10,12-13,17H,9,11H2,1H3,(H,23,28).
What are the key properties of 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55772510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).