3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol

C20H17N5OS — CID 44589221

IUPAC3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol
SMILESCc1cc(O)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIInChI=1S/C20H17N5OS/c1-13-12-14(26)2-3-17(13)24-9-5-15-18(4-7-21-19(15)24)25-10-6-16(23-25)20-22-8-11-27-20/h2-4,6-8,10-12,26H,5,9H2,1H3
InChIKeyVPBAFPNBOIHJCC-UHFFFAOYSA-N
MW375.46 g/mol
LogP4.10
Rot. Bonds3

About 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol

3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol (PubChem CID 44589221) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol.

Molecular Properties

Compound Name3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol
PubChem CID44589221
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol
SMILESCc1cc(O)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21
InChIInChI=1S/C20H17N5OS/c1-13-12-14(26)2-3-17(13)24-9-5-15-18(4-7-21-19(15)24)25-10-6-16(23-25)20-22-8-11-27-20/h2-4,6-8,10-12,26H,5,9H2,1H3
InChIKeyVPBAFPNBOIHJCC-UHFFFAOYSA-N
XLogP4.10
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol?
The IUPAC name of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol (CID 44589221) is 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol.
What is the SMILES notation for 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol?
The canonical SMILES for 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol is Cc1cc(O)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21.
What is the InChIKey of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol?
The InChIKey is VPBAFPNBOIHJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-13-12-14(26)2-3-17(13)24-9-5-15-18(4-7-21-19(15)24)25-10-6-16(23-25)20-22-8-11-27-20/h2-4,6-8,10-12,26H,5,9H2,1H3.
What are the key properties of 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol?
3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol has a molecular weight of 375.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]phenol is sourced from PubChem (CID 44589221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).