carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

C40H43F2IN8O4 — CID 165058577

About carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (PubChem CID 165058577) has the molecular formula C40H43F2IN8O4 and a molecular weight of 864.74 g/mol. Its IUPAC name is carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

Molecular Properties

• Compound Name: carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
• PubChem CID: 165058577
• Molecular Formula: C40H43F2IN8O4
• Molecular Weight: 864.74 g/mol
• Exact Mass: 864.24
• IUPAC Name: carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
• SMILES: CO.COC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cnn(CC2CC2)c1.Cc1cc(Cc2cnn(CC3CC3)c2)n(-c2ccc(F)cc2I)n1.[C-]#[O+]
• InChI: InChI=1S/C20H21FN4O2.C18H18FIN4.CH4O.CO/c1-13-7-17(8-15-10-22-24(12-15)11-14-3-4-14)25(23-13)19-6-5-16(21)9-18(19)20(26)27-2;1-12-6-16(7-14-9-21-23(11-14)10-13-2-3-13)24(22-12)18-5-4-15(19)8-17(18)20;2*1-2/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3;4-6,8-9,11,13H,2-3,7,10H2,1H3;2H,1H3
• InChIKey: QVGGOFBMTLFCRY-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The IUPAC name of carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (CID 165058577) is carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

What is the SMILES notation for carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The canonical SMILES for carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is CO.COC(=O)c1cc(F)ccc1-n1nc(C)cc1Cc1cnn(CC2CC2)c1.Cc1cc(Cc2cnn(CC3CC3)c2)n(-c2ccc(F)cc2I)n1.[C-]#[O+].

What is the InChIKey of carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The InChIKey is QVGGOFBMTLFCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2.C18H18FIN4.CH4O.CO/c1-13-7-17(8-15-10-22-24(12-15)11-14-3-4-14)25(23-13)19-6-5-16(21)9-18(19)20(26)27-2;1-12-6-16(7-14-9-21-23(11-14)10-13-2-3-13)24(22-12)18-5-4-15(19)8-17(18)20;2*1-2/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3;4-6,8-9,11,13H,2-3,7,10H2,1H3;2H,1H3;.

What are the key properties of carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate has a molecular weight of 864.74 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for carbon monoxide;5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-1-(4-fluoro-2-iodophenyl)-3-methylpyrazole;methanol;methyl 2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 165058577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).