5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

C42H38Cl2F2N10O3 — CID 165033577

About 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile

5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 165033577) has the molecular formula C42H38Cl2F2N10O3 and a molecular weight of 839.73 g/mol. Its IUPAC name is 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
• PubChem CID: 165033577
• Molecular Formula: C42H38Cl2F2N10O3
• Molecular Weight: 839.73 g/mol
• Exact Mass: 838.25
• IUPAC Name: 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1.C[C@@H](O)c1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C
• InChI: InChI=1S/C25H23ClFN5O2.C17H15ClFN5O/c1-16(34-15-17-4-7-22(33-3)8-5-17)23-10-18(27)6-9-24(23)32-21(13-25(26)30-32)12-20-11-19(14-28)29-31(20)2;1-10(25)15-5-11(19)3-4-16(15)24-14(8-17(18)22-24)7-13-6-12(9-20)21-23(13)2/h4-11,13,16H,12,15H2,1-3H3;3-6,8,10,25H,7H2,1-2H3/t16-;10-/m11/s1
• InChIKey: NAOYUPXYDBICDY-FSEUIZJCSA-N
• XLogP: 8.06
• TPSA: 157.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.73
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile (CID 165033577) is 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile.

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

The canonical SMILES for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cc(C#N)nn2C)cc1.C[C@@H](O)c1cc(F)ccc1-n1nc(Cl)cc1Cc1cc(C#N)nn1C.

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

The InChIKey is NAOYUPXYDBICDY-FSEUIZJCSA-N. The full InChI is InChI=1S/C25H23ClFN5O2.C17H15ClFN5O/c1-16(34-15-17-4-7-22(33-3)8-5-17)23-10-18(27)6-9-24(23)32-21(13-25(26)30-32)12-20-11-19(14-28)29-31(20)2;1-10(25)15-5-11(19)3-4-16(15)24-14(8-17(18)22-24)7-13-6-12(9-20)21-23(13)2/h4-11,13,16H,12,15H2,1-3H3;3-6,8,10,25H,7H2,1-2H3/t16-;10-/m11/s1.

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

5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 839.73 g/mol, XLogP of 8.06, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile;5-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 165033577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).