2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

C21H19N5OS — CID 44589203

IUPAC2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESCOc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-14-13-15(27-2)3-4-18(14)25-10-6-16-19(5-8-22-20(16)25)26-11-7-17(24-26)21-23-9-12-28-21/h3-5,7-9,11-13H,6,10H2,1-2H3
InChIKeyHMVLOWFVCNHGKR-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.40
Rot. Bonds4

About 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole

2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (PubChem CID 44589203) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
PubChem CID44589203
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole
SMILESCOc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C)c1
InChIInChI=1S/C21H19N5OS/c1-14-13-15(27-2)3-4-18(14)25-10-6-16-19(5-8-22-20(16)25)26-11-7-17(24-26)21-23-9-12-28-21/h3-5,7-9,11-13H,6,10H2,1-2H3
InChIKeyHMVLOWFVCNHGKR-UHFFFAOYSA-N
XLogP4.40
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole (CID 44589203) is 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is COc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(C)c1.
What is the InChIKey of 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
The InChIKey is HMVLOWFVCNHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-14-13-15(27-2)3-4-18(14)25-10-6-16-19(5-8-22-20(16)25)26-11-7-17(24-26)21-23-9-12-28-21/h3-5,7-9,11-13H,6,10H2,1-2H3.
What are the key properties of 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole?
2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole has a molecular weight of 389.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-methoxy-2-methylphenyl)-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 44589203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).