5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

C18H22N4O — CID 135721214

IUPAC5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)c1[nH]nc2c(=O)[nH]c(CCCCc3ccccc3)nc12
InChIInChI=1S/C18H22N4O/c1-12(2)15-16-17(22-21-15)18(23)20-14(19-16)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyNWBKKKOAIXNEER-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.34
Rot. Bonds6

About 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one

5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 135721214) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
PubChem CID135721214
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
SMILESCC(C)c1[nH]nc2c(=O)[nH]c(CCCCc3ccccc3)nc12
InChIInChI=1S/C18H22N4O/c1-12(2)15-16-17(22-21-15)18(23)20-14(19-16)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,21,22)(H,19,20,23)
InChIKeyNWBKKKOAIXNEER-UHFFFAOYSA-N
XLogP3.34
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-5-methylsulfonyl-3-propan-2-yl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 52951989
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
5-[[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 135540509
5-[[2-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methyl]-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 135440149
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780
5-bromo-2-(2-phenylethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480071
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303
5-methyl-4-phenyl-2-(5-phenylpentyl)-1H-imidazole
CID 139695615
[5,6-dimethyl-2-(3-phenylpropyl)-1H-benzimidazol-4-yl]-phenylmethanone
CID 22734822
4-phenylbutylbenzene
CID 141301927
6-methyl-2-(6-phenylhexyl)-1H-benzimidazole
CID 139625761
3-hexan-3-yl-5-[(2-methoxyphenyl)methyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 142238501

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one (CID 135721214) is 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is CC(C)c1[nH]nc2c(=O)[nH]c(CCCCc3ccccc3)nc12.
What is the InChIKey of 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is NWBKKKOAIXNEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-12(2)15-16-17(22-21-15)18(23)20-14(19-16)11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H,21,22)(H,19,20,23).
What are the key properties of 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one?
5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 310.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbutyl)-3-propan-2-yl-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 135721214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).