(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one

C17H27N3O2 — CID 96556590

IUPAC(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESCC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H27N3O2/c1-3-16(22-14-6-4-5-12(2)9-14)17(21)20-8-7-15-13(11-20)10-18-19-15/h10,12,14,16H,3-9,11H2,1-2H3,(H,18,19)/t12-,14+,16-/m0/s1
InChIKeyUEOOQWVJLLEVDC-BJJXKVORSA-N
MW305.42 g/mol
LogP2.67
Rot. Bonds4

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

(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 96556590) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID96556590
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESCC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C17H27N3O2/c1-3-16(22-14-6-4-5-12(2)9-14)17(21)20-8-7-15-13(11-20)10-18-19-15/h10,12,14,16H,3-9,11H2,1-2H3,(H,18,19)/t12-,14+,16-/m0/s1
InChIKeyUEOOQWVJLLEVDC-BJJXKVORSA-N
XLogP2.67
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 96556590) is (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is CC[C@H](O[C@@H]1CCC[C@H](C)C1)C(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is UEOOQWVJLLEVDC-BJJXKVORSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-3-16(22-14-6-4-5-12(2)9-14)17(21)20-8-7-15-13(11-20)10-18-19-15/h10,12,14,16H,3-9,11H2,1-2H3,(H,18,19)/t12-,14+,16-/m0/s1.
What are the key properties of (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
(2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3S)-3-methylcyclohexyl]oxy-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 96556590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).