4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid

C13H13FN3O4P — CID 71009737

IUPAC4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid
SMILESN#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O
InChIInChI=1S/C13H10FN3.H3O4P/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13;1-5(2,3)4/h1,3,5,7-8,13H,2,4H2;(H3,1,2,3,4)/t13-;/m1./s1
InChIKeyFMCPYRDGUZBOJZ-BTQNPOSSSA-N
MW325.24 g/mol
LogP1.50
Rot. Bonds1

About 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid

4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid (PubChem CID 71009737) has the molecular formula C13H13FN3O4P and a molecular weight of 325.24 g/mol. Its IUPAC name is 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid.

Molecular Properties

Compound Name4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid
PubChem CID71009737
Molecular FormulaC13H13FN3O4P
Molecular Weight325.24 g/mol
Exact Mass325.06
IUPAC Name4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid
SMILESN#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O
InChIInChI=1S/C13H10FN3.H3O4P/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13;1-5(2,3)4/h1,3,5,7-8,13H,2,4H2;(H3,1,2,3,4)/t13-;/m1./s1
InChIKeyFMCPYRDGUZBOJZ-BTQNPOSSSA-N
XLogP1.50
TPSA119.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid?
The IUPAC name of 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid (CID 71009737) is 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid.
What is the SMILES notation for 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid?
The canonical SMILES for 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid is N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1.O=P(O)(O)O.
What is the InChIKey of 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid?
The InChIKey is FMCPYRDGUZBOJZ-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H10FN3.H3O4P/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13;1-5(2,3)4/h1,3,5,7-8,13H,2,4H2;(H3,1,2,3,4)/t13-;/m1./s1.
What are the key properties of 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid?
4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid has a molecular weight of 325.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-3-fluorobenzonitrile;phosphoric acid is sourced from PubChem (CID 71009737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).