5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one

C22H20FN7O2 — CID 166648401

IUPAC5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one
SMILESCOc1cc(-c2nc3c4c(n2)N/C(=N\C2CC2)C4(C)C(=O)N3)nn1Cc1ccccc1F
InChIInChI=1S/C22H20FN7O2/c1-22-16-18(27-20(22)24-12-7-8-12)25-17(26-19(16)28-21(22)31)14-9-15(32-2)30(29-14)10-11-5-3-4-6-13(11)23/h3-6,9,12H,7-8,10H2,1-2H3,(H2,24,25,26,27,28,31)
InChIKeyFCLLHWZTEFHBIP-UHFFFAOYSA-N
MW433.45 g/mol
LogP2.73
Rot. Bonds5

About 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one

5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one (PubChem CID 166648401) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one.

Molecular Properties

Compound Name5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one
PubChem CID166648401
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one
SMILESCOc1cc(-c2nc3c4c(n2)N/C(=N\C2CC2)C4(C)C(=O)N3)nn1Cc1ccccc1F
InChIInChI=1S/C22H20FN7O2/c1-22-16-18(27-20(22)24-12-7-8-12)25-17(26-19(16)28-21(22)31)14-9-15(32-2)30(29-14)10-11-5-3-4-6-13(11)23/h3-6,9,12H,7-8,10H2,1-2H3,(H2,24,25,26,27,28,31)
InChIKeyFCLLHWZTEFHBIP-UHFFFAOYSA-N
XLogP2.73
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
The IUPAC name of 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one (CID 166648401) is 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one.
What is the SMILES notation for 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
The canonical SMILES for 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one is COc1cc(-c2nc3c4c(n2)N/C(=N\C2CC2)C4(C)C(=O)N3)nn1Cc1ccccc1F.
What is the InChIKey of 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
The InChIKey is FCLLHWZTEFHBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-22-16-18(27-20(22)24-12-7-8-12)25-17(26-19(16)28-21(22)31)14-9-15(32-2)30(29-14)10-11-5-3-4-6-13(11)23/h3-6,9,12H,7-8,10H2,1-2H3,(H2,24,25,26,27,28,31).
What are the key properties of 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one?
5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one has a molecular weight of 433.45 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropylimino-9-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]-4-methyl-2,6,8,10-tetrazatricyclo[5.3.1.04,11]undeca-1(10),7(11),8-trien-3-one is sourced from PubChem (CID 166648401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).