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

C13H18N3O3PS-2 — CID 22618037

IUPAC[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane
SMILESCCCCc1cc(C(SCC)P(=O)([O-])[O-])n2nccc2n1
InChIInChI=1S/C13H20N3O3PS/c1-3-5-6-10-9-11(13(21-4-2)20(17,18)19)16-12(15-10)7-8-14-16/h7-9,13H,3-6H2,1-2H3,(H2,17,18,19)/p-2
InChIKeyTYCOKECFQJXURV-UHFFFAOYSA-L
MW327.35 g/mol
LogP1.74
Rot. Bonds7

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

[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane (PubChem CID 22618037) has the molecular formula C13H18N3O3PS-2 and a molecular weight of 327.35 g/mol. Its IUPAC name is [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane.

Molecular Properties

Compound Name[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane
PubChem CID22618037
Molecular FormulaC13H18N3O3PS-2
Molecular Weight327.35 g/mol
Exact Mass327.08
IUPAC Name[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane
SMILESCCCCc1cc(C(SCC)P(=O)([O-])[O-])n2nccc2n1
InChIInChI=1S/C13H20N3O3PS/c1-3-5-6-10-9-11(13(21-4-2)20(17,18)19)16-12(15-10)7-8-14-16/h7-9,13H,3-6H2,1-2H3,(H2,17,18,19)/p-2
InChIKeyTYCOKECFQJXURV-UHFFFAOYSA-L
XLogP1.74
TPSA93.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.74
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-butylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
CID 22617997
(5-hexylpyrazolo[1,5-a]pyrimidin-7-yl)methylsulfanylmethyl-dioxido-oxo-λ5-phosphane
CID 22617987
(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)sulfamic acid
CID 154700102
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
(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methyl-dioxido-oxo-λ5-phosphane
CID 22618018
5-(2-methylpropyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 83697760
1-butyl-4-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-one
CID 56907344
N-[(1R)-1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 95895895
2-pentylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 22115526
5-ethyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 56890779
7-[(3R)-3-phenylpiperazin-1-yl]-5-propylpyrazolo[1,5-a]pyrimidine
CID 95708915

Frequently Asked Questions

What is the IUPAC name of [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane?
The IUPAC name of [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane (CID 22618037) is [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane.
What is the SMILES notation for [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane?
The canonical SMILES for [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane is CCCCc1cc(C(SCC)P(=O)([O-])[O-])n2nccc2n1.
What is the InChIKey of [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane?
The InChIKey is TYCOKECFQJXURV-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H20N3O3PS/c1-3-5-6-10-9-11(13(21-4-2)20(17,18)19)16-12(15-10)7-8-14-16/h7-9,13H,3-6H2,1-2H3,(H2,17,18,19)/p-2.
What are the key properties of [(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane?
[(5-butylpyrazolo[1,5-a]pyrimidin-7-yl)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane has a molecular weight of 327.35 g/mol, XLogP of 1.74, 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)-ethylsulfanylmethyl]-dioxido-oxo-λ5-phosphane is sourced from PubChem (CID 22618037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).