1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole

C52H56F2N10O6 — CID 164985471

About 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole

1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole (PubChem CID 164985471) has the molecular formula C52H56F2N10O6 and a molecular weight of 955.08 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole
• PubChem CID: 164985471
• Molecular Formula: C52H56F2N10O6
• Molecular Weight: 955.08 g/mol
• Exact Mass: 954.44
• IUPAC Name: 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole
• SMILES: COc1cc(C(O)c2cn(CC3CC3)nn2)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.COc1ccn(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.O=Cc1cn(CC2CC2)nn1
• InChI: InChI=1S/C26H28FN5O3.C19H19FN2O2.C7H9N3O/c1-17(35-16-19-6-4-3-5-7-19)21-12-20(27)10-11-23(21)32-24(13-25(29-32)34-2)26(33)22-15-31(30-28-22)14-18-8-9-18;1-14(24-13-15-6-4-3-5-7-15)17-12-16(20)8-9-18(17)22-11-10-19(21-22)23-2;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-7,10-13,15,17-18,26,33H,8-9,14,16H2,1-2H3;3-12,14H,13H2,1-2H3;4-6H,1-3H2/t17-,26?;14-;/m11./s1
• InChIKey: GCEQBHFRGWQKJI-IHKZRQRQSA-N
• XLogP: 9.18
• TPSA: 171.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.08
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole?

The IUPAC name of 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole (CID 164985471) is 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole.

What is the SMILES notation for 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole?

The canonical SMILES for 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole is COc1cc(C(O)c2cn(CC3CC3)nn2)n(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.COc1ccn(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.O=Cc1cn(CC2CC2)nn1.

What is the InChIKey of 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole?

The InChIKey is GCEQBHFRGWQKJI-IHKZRQRQSA-N. The full InChI is InChI=1S/C26H28FN5O3.C19H19FN2O2.C7H9N3O/c1-17(35-16-19-6-4-3-5-7-19)21-12-20(27)10-11-23(21)32-24(13-25(29-32)34-2)26(33)22-15-31(30-28-22)14-18-8-9-18;1-14(24-13-15-6-4-3-5-7-15)17-12-16(20)8-9-18(17)22-11-10-19(21-22)23-2;11-5-7-4-10(9-8-7)3-6-1-2-6/h3-7,10-13,15,17-18,26,33H,8-9,14,16H2,1-2H3;3-12,14H,13H2,1-2H3;4-6H,1-3H2/t17-,26?;14-;/m11./s1.

What are the key properties of 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole?

1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole has a molecular weight of 955.08 g/mol, XLogP of 9.18, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)triazole-4-carbaldehyde;[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazol-5-yl]methanol;1-[4-fluoro-2-[(1R)-1-phenylmethoxyethyl]phenyl]-3-methoxypyrazole is sourced from PubChem (CID 164985471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).