3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid

C17H19N6O4P — CID 175691880

About 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid

3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid (PubChem CID 175691880) has the molecular formula C17H19N6O4P and a molecular weight of 402.35 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid.

Molecular Properties

• Compound Name: 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid
• PubChem CID: 175691880
• Molecular Formula: C17H19N6O4P
• Molecular Weight: 402.35 g/mol
• Exact Mass: 402.12
• IUPAC Name: 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid
• SMILES: N#CC=C(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
• InChI: InChI=1S/C17H16N6.H3O4P/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;1-5(2,3)4/h5-6,8-12H,1-4H2,(H,19,20,21);(H3,1,2,3,4)
• InChIKey: JTEPWHXEHHFZNN-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 160.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.35
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid?

The IUPAC name of 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid (CID 175691880) is 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid.

What is the SMILES notation for 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid?

The canonical SMILES for 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid is N#CC=C(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O.

What is the InChIKey of 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid?

The InChIKey is JTEPWHXEHHFZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6.H3O4P/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;1-5(2,3)4/h5-6,8-12H,1-4H2,(H,19,20,21);(H3,1,2,3,4).

What are the key properties of 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid?

3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid has a molecular weight of 402.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid is sourced from PubChem (CID 175691880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).