1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

C13H21N3O — CID 134224704

IUPAC1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCCC(=O)N1CCc2[nH]nc(C(C)CC)c2C1
InChIInChI=1S/C13H21N3O/c1-4-9(3)13-10-8-16(12(17)5-2)7-6-11(10)14-15-13/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyITYBGLUWSRNQAV-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.22
Rot. Bonds3

About 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one

1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (PubChem CID 134224704) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
PubChem CID134224704
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
SMILESCCC(=O)N1CCc2[nH]nc(C(C)CC)c2C1
InChIInChI=1S/C13H21N3O/c1-4-9(3)13-10-8-16(12(17)5-2)7-6-11(10)14-15-13/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyITYBGLUWSRNQAV-UHFFFAOYSA-N
XLogP2.22
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 72042931
CID 72042931
CID 71305925
CID 71305925
CID 112488695
CID 112488695
CID 29893263
CID 29893263
CID 91914410
CID 91914410
CID 134224571
CID 134224571
CID 134224700
CID 134224700
CID 134224702
CID 134224702

Frequently Asked Questions

What is the IUPAC name of 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one (CID 134224704) is 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is CCC(=O)N1CCc2[nH]nc(C(C)CC)c2C1.
What is the InChIKey of 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
The InChIKey is ITYBGLUWSRNQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-9(3)13-10-8-16(12(17)5-2)7-6-11(10)14-15-13/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one?
1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 134224704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).