1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

C18H19N3O3 — CID 100667115

IUPAC1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc([C@@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]2CO)cn1
InChIInChI=1S/C18H19N3O3/c1-20-8-13(7-19-20)15-10-21(9-14(15)11-22)18(23)17-6-12-4-2-3-5-16(12)24-17/h2-8,14-15,22H,9-11H2,1H3/t14-,15-/m0/s1
InChIKeyRRIITBBTAMOSBR-GJZGRUSLSA-N
MW325.37 g/mol
LogP2.01
Rot. Bonds3

About 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone

1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 100667115) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID100667115
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCn1cc([C@@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]2CO)cn1
InChIInChI=1S/C18H19N3O3/c1-20-8-13(7-19-20)15-10-21(9-14(15)11-22)18(23)17-6-12-4-2-3-5-16(12)24-17/h2-8,14-15,22H,9-11H2,1H3/t14-,15-/m0/s1
InChIKeyRRIITBBTAMOSBR-GJZGRUSLSA-N
XLogP2.01
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone (CID 100667115) is 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is Cn1cc([C@@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]2CO)cn1.
What is the InChIKey of 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RRIITBBTAMOSBR-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-20-8-13(7-19-20)15-10-21(9-14(15)11-22)18(23)17-6-12-4-2-3-5-16(12)24-17/h2-8,14-15,22H,9-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone?
1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 325.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 100667115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).