(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone

C16H20N6O — CID 167962478

IUPAC(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(C2CCNC2)[nH]n1)N1CCC(c2ncccn2)C1
InChIInChI=1S/C16H20N6O/c23-16(14-8-13(20-21-14)11-2-6-17-9-11)22-7-3-12(10-22)15-18-4-1-5-19-15/h1,4-5,8,11-12,17H,2-3,6-7,9-10H2,(H,20,21)
InChIKeyYUSCHHITUVKGGC-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.91
Rot. Bonds3

About (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone

(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone (PubChem CID 167962478) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone
PubChem CID167962478
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone
SMILESO=C(c1cc(C2CCNC2)[nH]n1)N1CCC(c2ncccn2)C1
InChIInChI=1S/C16H20N6O/c23-16(14-8-13(20-21-14)11-2-6-17-9-11)22-7-3-12(10-22)15-18-4-1-5-19-15/h1,4-5,8,11-12,17H,2-3,6-7,9-10H2,(H,20,21)
InChIKeyYUSCHHITUVKGGC-UHFFFAOYSA-N
XLogP0.91
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone?
The IUPAC name of (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone (CID 167962478) is (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone is O=C(c1cc(C2CCNC2)[nH]n1)N1CCC(c2ncccn2)C1.
What is the InChIKey of (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone?
The InChIKey is YUSCHHITUVKGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c23-16(14-8-13(20-21-14)11-2-6-17-9-11)22-7-3-12(10-22)15-18-4-1-5-19-15/h1,4-5,8,11-12,17H,2-3,6-7,9-10H2,(H,20,21).
What are the key properties of (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone?
(3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone has a molecular weight of 312.38 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyrimidin-2-ylpyrrolidin-1-yl)-(5-pyrrolidin-3-yl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 167962478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).