2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

C33H31F2N5O2 — CID 58567654

About 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one

2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (PubChem CID 58567654) has the molecular formula C33H31F2N5O2 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

Molecular Properties

• Compound Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• PubChem CID: 58567654
• Molecular Formula: C33H31F2N5O2
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
• SMILES: Cc1c(C(=O)CCC#Cc2ccc3c(-c4ccc(CN(C)C)cc4)n[nH]c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C
• InChI: InChI=1S/C33H31F2N5O2/c1-21-31(33(42)40(39(21)4)20-24-12-16-27(34)28(35)17-24)30(41)8-6-5-7-22-11-15-26-29(18-22)36-37-32(26)25-13-9-23(10-14-25)19-38(2)3/h9-18H,6,8,19-20H2,1-4H3,(H,36,37)
• InChIKey: CFSLRZPYLUQZKC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 75.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The IUPAC name of 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one (CID 58567654) is 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one.

What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The canonical SMILES for 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is Cc1c(C(=O)CCC#Cc2ccc3c(-c4ccc(CN(C)C)cc4)n[nH]c3c2)c(=O)n(Cc2ccc(F)c(F)c2)n1C.

What is the InChIKey of 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

The InChIKey is CFSLRZPYLUQZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O2/c1-21-31(33(42)40(39(21)4)20-24-12-16-27(34)28(35)17-24)30(41)8-6-5-7-22-11-15-26-29(18-22)36-37-32(26)25-13-9-23(10-14-25)19-38(2)3/h9-18H,6,8,19-20H2,1-4H3,(H,36,37).

What are the key properties of 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one?

2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one has a molecular weight of 567.64 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-difluorophenyl)methyl]-4-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one is sourced from PubChem (CID 58567654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).