[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol

C26H26ClFN5O3+ — CID 167387815

About [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol

[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol (PubChem CID 167387815) has the molecular formula C26H26ClFN5O3+ and a molecular weight of 510.98 g/mol. Its IUPAC name is [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

Molecular Properties

• Compound Name: [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
• PubChem CID: 167387815
• Molecular Formula: C26H26ClFN5O3+
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3[CH+]C3)nn2)cc1
• InChI: InChI=1S/C26H26ClFN5O3/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17/h3,5-12,14,16-17,26,34H,4,13,15H2,1-2H3/q+1/t16-,17?,26?/m1/s1
• InChIKey: UDUWVNVXGZBDHH-IPLYWENSSA-N
• XLogP: 4.85
• TPSA: 87.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?

The IUPAC name of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol (CID 167387815) is [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol.

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

The canonical SMILES for [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(O)c2cn(CC3[CH+]C3)nn2)cc1.

What is the InChIKey of [3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol?

The InChIKey is UDUWVNVXGZBDHH-IPLYWENSSA-N. The full InChI is InChI=1S/C26H26ClFN5O3/c1-16(36-15-18-5-8-20(35-2)9-6-18)21-11-19(28)7-10-23(21)33-24(12-25(27)30-33)26(34)22-14-32(31-29-22)13-17-3-4-17/h3,5-12,14,16-17,26,34H,4,13,15H2,1-2H3/q+1/t16-,17?,26?/m1/s1.

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

[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol has a molecular weight of 510.98 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol is sourced from PubChem (CID 167387815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).