1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

C18H26N4OS — CID 31225103

IUPAC1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCc3[nH]nc(CC(C)(C)C)c3C2)s1
InChIInChI=1S/C18H26N4OS/c1-11-16(24-12(2)19-11)8-17(23)22-7-6-14-13(10-22)15(21-20-14)9-18(3,4)5/h6-10H2,1-5H3,(H,20,21)
InChIKeyVVWCBXOYNRSNCL-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.20
Rot. Bonds3

About 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone

1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (PubChem CID 31225103) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
PubChem CID31225103
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
SMILESCc1nc(C)c(CC(=O)N2CCc3[nH]nc(CC(C)(C)C)c3C2)s1
InChIInChI=1S/C18H26N4OS/c1-11-16(24-12(2)19-11)8-17(23)22-7-6-14-13(10-22)15(21-20-14)9-18(3,4)5/h6-10H2,1-5H3,(H,20,21)
InChIKeyVVWCBXOYNRSNCL-UHFFFAOYSA-N
XLogP3.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone (CID 31225103) is 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is Cc1nc(C)c(CC(=O)N2CCc3[nH]nc(CC(C)(C)C)c3C2)s1.
What is the InChIKey of 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
The InChIKey is VVWCBXOYNRSNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-11-16(24-12(2)19-11)8-17(23)22-7-6-14-13(10-22)15(21-20-14)9-18(3,4)5/h6-10H2,1-5H3,(H,20,21).
What are the key properties of 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone?
1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone has a molecular weight of 346.50 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 31225103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).