1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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

C50H54F2N8O6 — CID 165020965

About 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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 165020965) has the molecular formula C50H54F2N8O6 and a molecular weight of 901.03 g/mol. Its IUPAC name is 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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: 165020965
• Molecular Formula: C50H54F2N8O6
• Molecular Weight: 901.03 g/mol
• Exact Mass: 900.41
• IUPAC Name: 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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: CCn1cc(C(O)c2cc(OC)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.CCn1cc(C=O)cn1.COc1ccn(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1
• InChI: InChI=1S/C25H27FN4O3.C19H19FN2O2.C6H8N2O/c1-4-29-15-19(14-27-29)25(31)23-13-24(32-3)28-30(23)22-11-10-20(26)12-21(22)17(2)33-16-18-8-6-5-7-9-18;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;1-2-8-4-6(5-9)3-7-8/h5-15,17,25,31H,4,16H2,1-3H3;3-12,14H,13H2,1-2H3;3-5H,2H2,1H3/t17-,25?;14-;/m11./s1
• InChIKey: LDQNERLQFFGDHQ-LVCSHVQRSA-N
• XLogP: 9.61
• TPSA: 145.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.03
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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 165020965) is 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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 CCn1cc(C(O)c2cc(OC)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)cn1.CCn1cc(C=O)cn1.COc1ccn(-c2ccc(F)cc2[C@@H](C)OCc2ccccc2)n1.

What is the InChIKey of 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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 LDQNERLQFFGDHQ-LVCSHVQRSA-N. The full InChI is InChI=1S/C25H27FN4O3.C19H19FN2O2.C6H8N2O/c1-4-29-15-19(14-27-29)25(31)23-13-24(32-3)28-30(23)22-11-10-20(26)12-21(22)17(2)33-16-18-8-6-5-7-9-18;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;1-2-8-4-6(5-9)3-7-8/h5-15,17,25,31H,4,16H2,1-3H3;3-12,14H,13H2,1-2H3;3-5H,2H2,1H3/t17-,25?;14-;/m11./s1.

What are the key properties of 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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 901.03 g/mol, XLogP of 9.61, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethylpyrazole-4-carbaldehyde;(1-ethylpyrazol-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 165020965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).