1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol

C50H48F8N10O6 — CID 165045686

About 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol

1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol (PubChem CID 165045686) has the molecular formula C50H48F8N10O6 and a molecular weight of 1036.98 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol
• PubChem CID: 165045686
• Molecular Formula: C50H48F8N10O6
• Molecular Weight: 1036.98 g/mol
• Exact Mass: 1036.36
• IUPAC Name: 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cn[nH]n2)cc1.O=Cc1cn(CC2CC2)nn1
• InChI: InChI=1S/C23H21F4N5O3.C20H18F4N2O2.C7H9N3O/c1-13(35-12-14-3-6-16(34-2)7-4-14)17-9-15(24)5-8-19(17)32-20(10-21(30-32)23(25,26)27)22(33)18-11-28-31-29-18;1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-11,13,22,33H,12H2,1-2H3,(H,28,29,31);3-11,13H,12H2,1-2H3;4-6H,1-3H2/t13-,22?;13-;/m11./s1
• InChIKey: OVWDAOSXZFLCTC-IVNFQCPASA-N
• XLogP: 10.33
• TPSA: 182.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.98
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
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 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol?

The IUPAC name of 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol (CID 165045686) is 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol.

What is the SMILES notation for 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol?

The canonical SMILES for 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2ccc(C(F)(F)F)n2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)(F)F)cc2C(O)c2cn[nH]n2)cc1.O=Cc1cn(CC2CC2)nn1.

What is the InChIKey of 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol?

The InChIKey is OVWDAOSXZFLCTC-IVNFQCPASA-N. The full InChI is InChI=1S/C23H21F4N5O3.C20H18F4N2O2.C7H9N3O/c1-13(35-12-14-3-6-16(34-2)7-4-14)17-9-15(24)5-8-19(17)32-20(10-21(30-32)23(25,26)27)22(33)18-11-28-31-29-18;1-13(28-12-14-3-6-16(27-2)7-4-14)17-11-15(21)5-8-18(17)26-10-9-19(25-26)20(22,23)24;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-11,13,22,33H,12H2,1-2H3,(H,28,29,31);3-11,13H,12H2,1-2H3;4-6H,1-3H2/t13-,22?;13-;/m11./s1.

What are the key properties of 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol?

1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol has a molecular weight of 1036.98 g/mol, XLogP of 10.33, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)triazole-4-carbaldehyde;1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazole;[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]-(2H-triazol-4-yl)methanol is sourced from PubChem (CID 165045686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).