1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one

C16H22N4O2 — CID 110107960

IUPAC1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCn2ncc3ccccc32)C[C@H]1O
InChIInChI=1S/C16H22N4O2/c1-18(2)14-10-19(11-15(14)21)16(22)7-8-20-13-6-4-3-5-12(13)9-17-20/h3-6,9,14-15,21H,7-8,10-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyPCFCDJDRICVURJ-HUUCEWRRSA-N
MW302.38 g/mol
LogP0.56
Rot. Bonds4

About 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one

1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one (PubChem CID 110107960) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
PubChem CID110107960
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one
SMILESCN(C)[C@@H]1CN(C(=O)CCn2ncc3ccccc32)C[C@H]1O
InChIInChI=1S/C16H22N4O2/c1-18(2)14-10-19(11-15(14)21)16(22)7-8-20-13-6-4-3-5-12(13)9-17-20/h3-6,9,14-15,21H,7-8,10-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyPCFCDJDRICVURJ-HUUCEWRRSA-N
XLogP0.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one (CID 110107960) is 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one is CN(C)[C@@H]1CN(C(=O)CCn2ncc3ccccc32)C[C@H]1O.
What is the InChIKey of 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
The InChIKey is PCFCDJDRICVURJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-18(2)14-10-19(11-15(14)21)16(22)7-8-20-13-6-4-3-5-12(13)9-17-20/h3-6,9,14-15,21H,7-8,10-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one?
1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one has a molecular weight of 302.38 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-3-indazol-1-ylpropan-1-one is sourced from PubChem (CID 110107960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).