1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole

C17H21N3O — CID 25059503

IUPAC1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
SMILESc1ccc(-n2ncc3c2CCOC3CN2CCCC2)cc1
InChIInChI=1S/C17H21N3O/c1-2-6-14(7-3-1)20-16-8-11-21-17(15(16)12-18-20)13-19-9-4-5-10-19/h1-3,6-7,12,17H,4-5,8-11,13H2
InChIKeyXQFWGHCZOPDASQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP2.58
Rot. Bonds3

About 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole

1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole (PubChem CID 25059503) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole.

Molecular Properties

Compound Name1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
PubChem CID25059503
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole
SMILESc1ccc(-n2ncc3c2CCOC3CN2CCCC2)cc1
InChIInChI=1S/C17H21N3O/c1-2-6-14(7-3-1)20-16-8-11-21-17(15(16)12-18-20)13-19-9-4-5-10-19/h1-3,6-7,12,17H,4-5,8-11,13H2
InChIKeyXQFWGHCZOPDASQ-UHFFFAOYSA-N
XLogP2.58
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The IUPAC name of 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole (CID 25059503) is 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole.
What is the SMILES notation for 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The canonical SMILES for 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole is c1ccc(-n2ncc3c2CCOC3CN2CCCC2)cc1.
What is the InChIKey of 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
The InChIKey is XQFWGHCZOPDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-6-14(7-3-1)20-16-8-11-21-17(15(16)12-18-20)13-19-9-4-5-10-19/h1-3,6-7,12,17H,4-5,8-11,13H2.
What are the key properties of 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole?
1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole has a molecular weight of 283.37 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(pyrrolidin-1-ylmethyl)-6,7-dihydro-4H-pyrano[3,4-d]pyrazole is sourced from PubChem (CID 25059503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).