1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

C18H28N6O — CID 45211934

IUPAC1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCc3[nH]nc(C(C)(C)C)c3C2)n1
InChIInChI=1S/C18H28N6O/c1-11(9-24-13(3)19-12(2)22-24)17(25)23-8-7-15-14(10-23)16(21-20-15)18(4,5)6/h11H,7-10H2,1-6H3,(H,20,21)
InChIKeyAVITWJNUPXHMRQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.14
Rot. Bonds3

About 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one

1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (PubChem CID 45211934) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
PubChem CID45211934
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one
SMILESCc1nc(C)n(CC(C)C(=O)N2CCc3[nH]nc(C(C)(C)C)c3C2)n1
InChIInChI=1S/C18H28N6O/c1-11(9-24-13(3)19-12(2)22-24)17(25)23-8-7-15-14(10-23)16(21-20-15)18(4,5)6/h11H,7-10H2,1-6H3,(H,20,21)
InChIKeyAVITWJNUPXHMRQ-UHFFFAOYSA-N
XLogP2.14
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one (CID 45211934) is 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is Cc1nc(C)n(CC(C)C(=O)N2CCc3[nH]nc(C(C)(C)C)c3C2)n1.
What is the InChIKey of 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
The InChIKey is AVITWJNUPXHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-11(9-24-13(3)19-12(2)22-24)17(25)23-8-7-15-14(10-23)16(21-20-15)18(4,5)6/h11H,7-10H2,1-6H3,(H,20,21).
What are the key properties of 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one?
1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one has a molecular weight of 344.46 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 45211934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).