4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one

C13H19N5O — CID 79822578

IUPAC4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one
SMILESCC(C)C1=NN(c2ccncn2)C(=O)C1CCCN
InChIInChI=1S/C13H19N5O/c1-9(2)12-10(4-3-6-14)13(19)18(17-12)11-5-7-15-8-16-11/h5,7-10H,3-4,6,14H2,1-2H3
InChIKeyBGUKHBIHIXJYFJ-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.19
Rot. Bonds5

About 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one

4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one (PubChem CID 79822578) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one
PubChem CID79822578
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one
SMILESCC(C)C1=NN(c2ccncn2)C(=O)C1CCCN
InChIInChI=1S/C13H19N5O/c1-9(2)12-10(4-3-6-14)13(19)18(17-12)11-5-7-15-8-16-11/h5,7-10H,3-4,6,14H2,1-2H3
InChIKeyBGUKHBIHIXJYFJ-UHFFFAOYSA-N
XLogP1.19
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one (CID 79822578) is 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one is CC(C)C1=NN(c2ccncn2)C(=O)C1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
The InChIKey is BGUKHBIHIXJYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-9(2)12-10(4-3-6-14)13(19)18(17-12)11-5-7-15-8-16-11/h5,7-10H,3-4,6,14H2,1-2H3.
What are the key properties of 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one?
4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one has a molecular weight of 261.33 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-5-propan-2-yl-2-pyrimidin-4-yl-4H-pyrazol-3-one is sourced from PubChem (CID 79822578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).