(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium

C17H20N6O3P+ — CID 130247571

IUPAC(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=[P+](O)O
InChIInChI=1S/C17H18N6.HO3P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-4(2)3/h6,8-12,15H,1-5H2,(H,19,20,21);(H-,1,2,3)/p+1/t15-;/m1./s1
InChIKeyMRRGKPFCSQZEEH-XFULWGLBSA-O
MW387.36 g/mol
LogP3.09
Rot. Bonds4

About (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium (PubChem CID 130247571) has the molecular formula C17H20N6O3P+ and a molecular weight of 387.36 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium.

Molecular Properties

Compound Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium
PubChem CID130247571
Molecular FormulaC17H20N6O3P+
Molecular Weight387.36 g/mol
Exact Mass387.13
IUPAC Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=[P+](O)O
InChIInChI=1S/C17H18N6.HO3P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-4(2)3/h6,8-12,15H,1-5H2,(H,19,20,21);(H-,1,2,3)/p+1/t15-;/m1./s1
InChIKeyMRRGKPFCSQZEEH-XFULWGLBSA-O
XLogP3.09
TPSA140.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium?
The IUPAC name of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium (CID 130247571) is (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium.
What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium?
The canonical SMILES for (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium is N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=[P+](O)O.
What is the InChIKey of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium?
The InChIKey is MRRGKPFCSQZEEH-XFULWGLBSA-O. The full InChI is InChI=1S/C17H18N6.HO3P/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16;1-4(2)3/h6,8-12,15H,1-5H2,(H,19,20,21);(H-,1,2,3)/p+1/t15-;/m1./s1.
What are the key properties of (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium?
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium has a molecular weight of 387.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;dihydroxy(oxo)phosphanium is sourced from PubChem (CID 130247571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).