3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one

C16H13N5OS — CID 156716733

IUPAC3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1C
InChIInChI=1S/C16H13N5OS/c1-8-9(2)20-21-15(22)13(8)16-19-12(7-23-16)11-6-18-14-10(11)4-3-5-17-14/h3-7H,1-2H3,(H,17,18)(H,21,22)
InChIKeyJRYIWEWOGSIKDQ-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.05
Rot. Bonds2

About 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one

3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one (PubChem CID 156716733) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one
PubChem CID156716733
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one
SMILESCc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1C
InChIInChI=1S/C16H13N5OS/c1-8-9(2)20-21-15(22)13(8)16-19-12(7-23-16)11-6-18-14-10(11)4-3-5-17-14/h3-7H,1-2H3,(H,17,18)(H,21,22)
InChIKeyJRYIWEWOGSIKDQ-UHFFFAOYSA-N
XLogP3.05
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one (CID 156716733) is 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one is Cc1n[nH]c(=O)c(-c2nc(-c3c[nH]c4ncccc34)cs2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one?
The InChIKey is JRYIWEWOGSIKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-8-9(2)20-21-15(22)13(8)16-19-12(7-23-16)11-6-18-14-10(11)4-3-5-17-14/h3-7H,1-2H3,(H,17,18)(H,21,22).
What are the key properties of 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one?
3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one has a molecular weight of 323.38 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 156716733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).