(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane

C14H20N3O3PS-2 — CID 22617987

IUPAC(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
SMILESCCCCCCc1cc(CSCP(=O)([O-])[O-])n2nccc2n1
InChIInChI=1S/C14H22N3O3PS/c1-2-3-4-5-6-12-9-13(10-22-11-21(18,19)20)17-14(16-12)7-8-15-17/h7-9H,2-6,10-11H2,1H3,(H2,18,19,20)/p-2
InChIKeyVLGCZPATYLFYBO-UHFFFAOYSA-L
MW341.37 g/mol
LogP1.96
Rot. Bonds9

About (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane

(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane (PubChem CID 22617987) has the molecular formula C14H20N3O3PS-2 and a molecular weight of 341.37 g/mol. Its IUPAC name is (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
PubChem CID22617987
Molecular FormulaC14H20N3O3PS-2
Molecular Weight341.37 g/mol
Exact Mass341.10
IUPAC Name(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
SMILESCCCCCCc1cc(CSCP(=O)([O-])[O-])n2nccc2n1
InChIInChI=1S/C14H22N3O3PS/c1-2-3-4-5-6-12-9-13(10-22-11-21(18,19)20)17-14(16-12)7-8-15-17/h7-9H,2-6,10-11H2,1H3,(H2,18,19,20)/p-2
InChIKeyVLGCZPATYLFYBO-UHFFFAOYSA-L
XLogP1.96
TPSA93.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
CID 22617997
[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane
CID 22618037
(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamic acid
CID 154700102
2-pentylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 22115526
5-propylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 63820617
1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one
CID 139671402
2-methyl-4,6-dioctylpyrimidine
CID 66935791
4,6-didodecyl-2-methylpyrimidine
CID 66935955
4-methyl-2,6-dioctylpyridine
CID 66935754
1-butyl-4-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 56907344
2-tetradecylpyridine;hydrochloride
CID 45489746
4-butyl-2,6-di(docosyl)pyridine
CID 91143668

Frequently Asked Questions

What is the IUPAC name of (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
The IUPAC name of (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane (CID 22617987) is (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
The canonical SMILES for (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane is CCCCCCc1cc(CSCP(=O)([O-])[O-])n2nccc2n1.
What is the InChIKey of (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
The InChIKey is VLGCZPATYLFYBO-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H22N3O3PS/c1-2-3-4-5-6-12-9-13(10-22-11-21(18,19)20)17-14(16-12)7-8-15-17/h7-9H,2-6,10-11H2,1H3,(H2,18,19,20)/p-2.
What are the key properties of (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane has a molecular weight of 341.37 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 22617987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).