(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

C16H19ClN4O — CID 73353758

IUPAC(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O/c17-13-4-2-1-3-12(13)16-14(18)5-11(9-22-16)21-7-10-6-19-20-15(10)8-21/h1-4,6,11,14,16H,5,7-9,18H2,(H,19,20)/t11-,14+,16-/m1/s1
InChIKeyDYCCNLACBOLAHY-DIOULYMOSA-N
MW318.81 g/mol
LogP2.24
Rot. Bonds2

About (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine

(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (PubChem CID 73353758) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
PubChem CID73353758
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
SMILESN[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H19ClN4O/c17-13-4-2-1-3-12(13)16-14(18)5-11(9-22-16)21-7-10-6-19-20-15(10)8-21/h1-4,6,11,14,16H,5,7-9,18H2,(H,19,20)/t11-,14+,16-/m1/s1
InChIKeyDYCCNLACBOLAHY-DIOULYMOSA-N
XLogP2.24
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine (CID 73353758) is (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
The InChIKey is DYCCNLACBOLAHY-DIOULYMOSA-N. The full InChI is InChI=1S/C16H19ClN4O/c17-13-4-2-1-3-12(13)16-14(18)5-11(9-22-16)21-7-10-6-19-20-15(10)8-21/h1-4,6,11,14,16H,5,7-9,18H2,(H,19,20)/t11-,14+,16-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine?
(2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine has a molecular weight of 318.81 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2-chlorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine is sourced from PubChem (CID 73353758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).