[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone

C20H26N4O3 — CID 70720688

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H26N4O3/c25-14-17-13-24(12-16(17)11-23-6-8-27-9-7-23)20(26)18-10-21-22-19(18)15-4-2-1-3-5-15/h1-5,10,16-17,25H,6-9,11-14H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyQYGKIJXYMLLPJQ-IAGOWNOFSA-N
MW370.45 g/mol
LogP1.09
Rot. Bonds5

About [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (PubChem CID 70720688) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
PubChem CID70720688
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1
InChIInChI=1S/C20H26N4O3/c25-14-17-13-24(12-16(17)11-23-6-8-27-9-7-23)20(26)18-10-21-22-19(18)15-4-2-1-3-5-15/h1-5,10,16-17,25H,6-9,11-14H2,(H,21,22)/t16-,17-/m1/s1
InChIKeyQYGKIJXYMLLPJQ-IAGOWNOFSA-N
XLogP1.09
TPSA81.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone (CID 70720688) is [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1-c1ccccc1)N1C[C@@H](CN2CCOCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
The InChIKey is QYGKIJXYMLLPJQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H26N4O3/c25-14-17-13-24(12-16(17)11-23-6-8-27-9-7-23)20(26)18-10-21-22-19(18)15-4-2-1-3-5-15/h1-5,10,16-17,25H,6-9,11-14H2,(H,21,22)/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 70720688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).