(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one

C17H29N3O2 — CID 97329396

IUPAC(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one
SMILESCCCO[C@H]1CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C17H29N3O2/c1-5-9-22-15-7-6-8-20(11-15)16(21)10-12(2)17-13(3)18-19-14(17)4/h12,15H,5-11H2,1-4H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyKZAQUVORJSLQQY-DOMZBBRYSA-N
MW307.44 g/mol
LogP2.94
Rot. Bonds6

About (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one

(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one (PubChem CID 97329396) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one
PubChem CID97329396
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one
SMILESCCCO[C@H]1CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1
InChIInChI=1S/C17H29N3O2/c1-5-9-22-15-7-6-8-20(11-15)16(21)10-12(2)17-13(3)18-19-14(17)4/h12,15H,5-11H2,1-4H3,(H,18,19)/t12-,15+/m1/s1
InChIKeyKZAQUVORJSLQQY-DOMZBBRYSA-N
XLogP2.94
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one (CID 97329396) is (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one is CCCO[C@H]1CCCN(C(=O)C[C@@H](C)c2c(C)n[nH]c2C)C1.
What is the InChIKey of (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one?
The InChIKey is KZAQUVORJSLQQY-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-5-9-22-15-7-6-8-20(11-15)16(21)10-12(2)17-13(3)18-19-14(17)4/h12,15H,5-11H2,1-4H3,(H,18,19)/t12-,15+/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one?
(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one has a molecular weight of 307.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-3-propoxypiperidin-1-yl]butan-1-one is sourced from PubChem (CID 97329396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).