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

C12H16N3O3PS-2 — CID 22617997

IUPAC(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
SMILESCCCCc1cc(CSCP(=O)([O-])[O-])n2nccc2n1
InChIInChI=1S/C12H18N3O3PS/c1-2-3-4-10-7-11(8-20-9-19(16,17)18)15-12(14-10)5-6-13-15/h5-7H,2-4,8-9H2,1H3,(H2,16,17,18)/p-2
InChIKeyWVGBPTWYXJNWDF-UHFFFAOYSA-L
MW313.32 g/mol
LogP1.18
Rot. Bonds7

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

(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane (PubChem CID 22617997) has the molecular formula C12H16N3O3PS-2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
PubChem CID22617997
Molecular FormulaC12H16N3O3PS-2
Molecular Weight313.32 g/mol
Exact Mass313.07
IUPAC Name(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
SMILESCCCCc1cc(CSCP(=O)([O-])[O-])n2nccc2n1
InChIInChI=1S/C12H18N3O3PS/c1-2-3-4-10-7-11(8-20-9-19(16,17)18)15-12(14-10)5-6-13-15/h5-7H,2-4,8-9H2,1H3,(H2,16,17,18)/p-2
InChIKeyWVGBPTWYXJNWDF-UHFFFAOYSA-L
XLogP1.18
TPSA93.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
CID 22617987
[(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
(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methyl-dioxido-oxo-λ5-phosphane
CID 22618018
1-[4-(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylanilino]propan-2-one
CID 139671402
5-propylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 63820617
5-chloro-N-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 23131907
2-pentylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 22115526
1-butyl-4-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 56907344
7-chloro-5-[(1-methylcyclopropyl)methyl]pyrazolo[1,5-a]pyrimidine
CID 170418200
butyl 4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 67513690
5-ethyl-N-[2-(4-fluorophenyl)sulfonylethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 56890412

Frequently Asked Questions

What is the IUPAC name of (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
The IUPAC name of (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane (CID 22617997) is (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
The canonical SMILES for (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane is CCCCc1cc(CSCP(=O)([O-])[O-])n2nccc2n1.
What is the InChIKey of (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
The InChIKey is WVGBPTWYXJNWDF-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18N3O3PS/c1-2-3-4-10-7-11(8-20-9-19(16,17)18)15-12(14-10)5-6-13-15/h5-7H,2-4,8-9H2,1H3,(H2,16,17,18)/p-2.
What are the key properties of (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane?
(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane has a molecular weight of 313.32 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 22617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).