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

C12H19N3O — CID 67977976

IUPAC3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)6-11(16)15-5-4-10-9(8-15)7-13-14-10/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyPADHABPWGOERQD-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.73
Rot. Bonds1

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

3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 67977976) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID67977976
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C12H19N3O/c1-12(2,3)6-11(16)15-5-4-10-9(8-15)7-13-14-10/h7H,4-6,8H2,1-3H3,(H,13,14)
InChIKeyPADHABPWGOERQD-UHFFFAOYSA-N
XLogP1.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 67977976) is 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is CC(C)(C)CC(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is PADHABPWGOERQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-12(2,3)6-11(16)15-5-4-10-9(8-15)7-13-14-10/h7H,4-6,8H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 221.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 67977976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).