3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile

C48H45Cl2F2N9O6 — CID 165055404

About 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile

3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile (PubChem CID 165055404) has the molecular formula C48H45Cl2F2N9O6 and a molecular weight of 952.85 g/mol. Its IUPAC name is 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile
• PubChem CID: 165055404
• Molecular Formula: C48H45Cl2F2N9O6
• Molecular Weight: 952.85 g/mol
• Exact Mass: 951.28
• IUPAC Name: 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile
• SMILES: COc1ccc(COCc2cc(F)ccc2-n2ccc(Cl)n2)cc1.COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C)nn2C)cc1.Cn1nc(C#N)cc1C=O
• InChI: InChI=1S/C24H24ClFN4O3.C18H16ClFN2O2.C6H5N3O/c1-15-10-21(29(2)27-15)24(31)22-12-23(25)28-30(22)20-9-6-18(26)11-17(20)14-33-13-16-4-7-19(32-3)8-5-16;1-23-16-5-2-13(3-6-16)11-24-12-14-10-15(20)4-7-17(14)22-9-8-18(19)21-22;1-9-6(4-10)2-5(3-7)8-9/h4-12,24,31H,13-14H2,1-3H3;2-10H,11-12H2,1H3;2,4H,1H3
• InChIKey: QIGRJVFWPKTYLH-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 169.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.85
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile (CID 165055404) is 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile is COc1ccc(COCc2cc(F)ccc2-n2ccc(Cl)n2)cc1.COc1ccc(COCc2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C)nn2C)cc1.Cn1nc(C#N)cc1C=O.

What is the InChIKey of 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile?

The InChIKey is QIGRJVFWPKTYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O3.C18H16ClFN2O2.C6H5N3O/c1-15-10-21(29(2)27-15)24(31)22-12-23(25)28-30(22)20-9-6-18(26)11-17(20)14-33-13-16-4-7-19(32-3)8-5-16;1-23-16-5-2-13(3-6-16)11-24-12-14-10-15(20)4-7-17(14)22-9-8-18(19)21-22;1-9-6(4-10)2-5(3-7)8-9/h4-12,24,31H,13-14H2,1-3H3;2-10H,11-12H2,1H3;2,4H,1H3.

What are the key properties of 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile?

3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile has a molecular weight of 952.85 g/mol, XLogP of 9.01, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazole;[3-chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]-(2,5-dimethylpyrazol-3-yl)methanol;5-formyl-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165055404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).