3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile

C50H46Cl2F2N10O5 — CID 165016848

About 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile

3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile (PubChem CID 165016848) has the molecular formula C50H46Cl2F2N10O5 and a molecular weight of 975.88 g/mol. Its IUPAC name is 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile
• PubChem CID: 165016848
• Molecular Formula: C50H46Cl2F2N10O5
• Molecular Weight: 975.88 g/mol
• Exact Mass: 974.30
• IUPAC Name: 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(Cl)n2)cc1.Cc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1C=O
• InChI: InChI=1S/C25H23ClFN5O2.C19H18ClFN2O2.C6H5N3O/c1-15-4-6-17(7-5-15)14-34-16(2)20-10-18(27)8-9-21(20)32-23(12-24(26)30-32)25(33)22-11-19(13-28)29-31(22)3;1-13(25-12-14-3-6-16(24-2)7-4-14)17-11-15(21)5-8-18(17)23-10-9-19(20)22-23;1-9-6(4-10)2-5(3-7)8-9/h4-12,16,25,33H,14H2,1-3H3;3-11,13H,12H2,1-2H3;2,4H,1H3/t16-,25?;13-;/m11./s1
• InChIKey: KOBDFCFUQOWFCR-PYWXOANSSA-N
• XLogP: 9.99
• TPSA: 183.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.88
LogP ≤ 5	9.99
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-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile (CID 165016848) is 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(Cl)n2)cc1.Cc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cc(C#N)nn2C)cc1.Cn1nc(C#N)cc1C=O.

What is the InChIKey of 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

The InChIKey is KOBDFCFUQOWFCR-PYWXOANSSA-N. The full InChI is InChI=1S/C25H23ClFN5O2.C19H18ClFN2O2.C6H5N3O/c1-15-4-6-17(7-5-15)14-34-16(2)20-10-18(27)8-9-21(20)32-23(12-24(26)30-32)25(33)22-11-19(13-28)29-31(22)3;1-13(25-12-14-3-6-16(24-2)7-4-14)17-11-15(21)5-8-18(17)23-10-9-19(20)22-23;1-9-6(4-10)2-5(3-7)8-9/h4-12,16,25,33H,14H2,1-3H3;3-11,13H,12H2,1-2H3;2,4H,1H3/t16-,25?;13-;/m11./s1.

What are the key properties of 3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile?

3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile has a molecular weight of 975.88 g/mol, XLogP of 9.99, 14 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-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazole;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methylphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile;5-formyl-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165016848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).