[2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

C37H40Br2F2N8O3 — CID 164974558

About [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate

[2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (PubChem CID 164974558) has the molecular formula C37H40Br2F2N8O3 and a molecular weight of 842.58 g/mol. Its IUPAC name is [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

Molecular Properties

• Compound Name: [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
• PubChem CID: 164974558
• Molecular Formula: C37H40Br2F2N8O3
• Molecular Weight: 842.58 g/mol
• Exact Mass: 840.16
• IUPAC Name: [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate
• SMILES: CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br.CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2CO)c1Br
• InChI: InChI=1S/C19H20BrFN4O2.C18H20BrFN4O/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4;1-4-15-18(19)17(23(3)22-15)9-14-7-11(2)21-24(14)16-6-5-13(20)8-12(16)10-25/h6-9H,5,10H2,1-4H3;5-8,25H,4,9-10H2,1-3H3
• InChIKey: DOYACADHBPOWSM-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 117.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.58
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The IUPAC name of [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate (CID 164974558) is [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate.

What is the SMILES notation for [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The canonical SMILES for [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2C(=O)OC)c1Br.CCc1nn(C)c(Cc2cc(C)nn2-c2ccc(F)cc2CO)c1Br.

What is the InChIKey of [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

The InChIKey is DOYACADHBPOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN4O2.C18H20BrFN4O/c1-5-15-18(20)17(24(3)23-15)10-13-8-11(2)22-25(13)16-7-6-12(21)9-14(16)19(26)27-4;1-4-15-18(19)17(23(3)22-15)9-14-7-11(2)21-24(14)16-6-5-13(20)8-12(16)10-25/h6-9H,5,10H2,1-4H3;5-8,25H,4,9-10H2,1-3H3.

What are the key properties of [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate?

[2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate has a molecular weight of 842.58 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorophenyl]methanol;methyl 2-[5-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpyrazol-1-yl]-5-fluorobenzoate is sourced from PubChem (CID 164974558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).