5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol

C45H44F6N8O2 — CID 165002364

About 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol (PubChem CID 165002364) has the molecular formula C45H44F6N8O2 and a molecular weight of 842.89 g/mol. Its IUPAC name is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol.

Molecular Properties

• Compound Name: 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol
• PubChem CID: 165002364
• Molecular Formula: C45H44F6N8O2
• Molecular Weight: 842.89 g/mol
• Exact Mass: 842.35
• IUPAC Name: 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol
• SMILES: Fc1ccc(-n2nc(C(F)F)cc2Cc2cnn(CC3CC3)c2)c(COCc2ccccc2)c1.OCc1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1
• InChI: InChI=1S/C26H25F3N4O.C19H19F3N4O/c27-22-8-9-25(21(11-22)17-34-16-19-4-2-1-3-5-19)33-23(12-24(31-33)26(28)29)10-20-13-30-32(15-20)14-18-6-7-18;20-15-3-4-18(14(6-15)11-27)26-16(7-17(24-26)19(21)22)5-13-8-23-25(10-13)9-12-1-2-12/h1-5,8-9,11-13,15,18,26H,6-7,10,14,16-17H2;3-4,6-8,10,12,19,27H,1-2,5,9,11H2
• InChIKey: ILDIMFOKSBMLEQ-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 100.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.89
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol?

The IUPAC name of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol (CID 165002364) is 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol.

What is the SMILES notation for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol?

The canonical SMILES for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol is Fc1ccc(-n2nc(C(F)F)cc2Cc2cnn(CC3CC3)c2)c(COCc2ccccc2)c1.OCc1cc(F)ccc1-n1nc(C(F)F)cc1Cc1cnn(CC2CC2)c1.

What is the InChIKey of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol?

The InChIKey is ILDIMFOKSBMLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O.C19H19F3N4O/c27-22-8-9-25(21(11-22)17-34-16-19-4-2-1-3-5-19)33-23(12-24(31-33)26(28)29)10-20-13-30-32(15-20)14-18-6-7-18;20-15-3-4-18(14(6-15)11-27)26-16(7-17(24-26)19(21)22)5-13-8-23-25(10-13)9-12-1-2-12/h1-5,8-9,11-13,15,18,26H,6-7,10,14,16-17H2;3-4,6-8,10,12,19,27H,1-2,5,9,11H2.

What are the key properties of 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol?

5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol has a molecular weight of 842.89 g/mol, XLogP of 9.50, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)-1-[4-fluoro-2-(phenylmethoxymethyl)phenyl]pyrazole;[2-[5-[[1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-3-(difluoromethyl)pyrazol-1-yl]-5-fluorophenyl]methanol is sourced from PubChem (CID 165002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).