(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone

C16H21N5O — CID 110114773

IUPAC(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCC2c2ccncn2)n[nH]1
InChIInChI=1S/C16H21N5O/c1-16(2,3)14-9-12(19-20-14)15(22)21-8-4-5-13(21)11-6-7-17-10-18-11/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyITUUFGYQYJKMCS-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.47
Rot. Bonds2

About (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone

(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone (PubChem CID 110114773) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone
PubChem CID110114773
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone
SMILESCC(C)(C)c1cc(C(=O)N2CCCC2c2ccncn2)n[nH]1
InChIInChI=1S/C16H21N5O/c1-16(2,3)14-9-12(19-20-14)15(22)21-8-4-5-13(21)11-6-7-17-10-18-11/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyITUUFGYQYJKMCS-UHFFFAOYSA-N
XLogP2.47
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone (CID 110114773) is (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone is CC(C)(C)c1cc(C(=O)N2CCCC2c2ccncn2)n[nH]1.
What is the InChIKey of (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone?
The InChIKey is ITUUFGYQYJKMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-16(2,3)14-9-12(19-20-14)15(22)21-8-4-5-13(21)11-6-7-17-10-18-11/h6-7,9-10,13H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone?
(5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone has a molecular weight of 299.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1H-pyrazol-3-yl)-(2-pyrimidin-4-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 110114773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).