1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C16H25N3O3 — CID 56891275

IUPAC1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCCC(O)(CO)C1
InChIInChI=1S/C16H25N3O3/c20-11-16(22)8-3-9-19(10-16)15(21)7-6-14-12-4-1-2-5-13(12)17-18-14/h20,22H,1-11H2,(H,17,18)
InChIKeyQYCLKVJKSUXDMM-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.57
Rot. Bonds4

About 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 56891275) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID56891275
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESO=C(CCc1n[nH]c2c1CCCC2)N1CCCC(O)(CO)C1
InChIInChI=1S/C16H25N3O3/c20-11-16(22)8-3-9-19(10-16)15(21)7-6-14-12-4-1-2-5-13(12)17-18-14/h20,22H,1-11H2,(H,17,18)
InChIKeyQYCLKVJKSUXDMM-UHFFFAOYSA-N
XLogP0.57
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 56891275) is 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is O=C(CCc1n[nH]c2c1CCCC2)N1CCCC(O)(CO)C1.
What is the InChIKey of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is QYCLKVJKSUXDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c20-11-16(22)8-3-9-19(10-16)15(21)7-6-14-12-4-1-2-5-13(12)17-18-14/h20,22H,1-11H2,(H,17,18).
What are the key properties of 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 307.39 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 56891275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).