3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

C24H23BrFN9O — CID 166859193

About 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile

3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (PubChem CID 166859193) has the molecular formula C24H23BrFN9O and a molecular weight of 552.41 g/mol. Its IUPAC name is 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
• PubChem CID: 166859193
• Molecular Formula: C24H23BrFN9O
• Molecular Weight: 552.41 g/mol
• Exact Mass: 551.12
• IUPAC Name: 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile
• SMILES: Cc1nn(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(C#N)c4)CC3)ncn2)c(C)c1Br
• InChI: InChI=1S/C24H23BrFN9O/c1-15-23(25)16(2)34(31-15)22-12-21(28-14-29-22)32-5-7-33(8-6-32)24(36)35-20(3-4-30-35)18-9-17(13-27)10-19(26)11-18/h4,9-12,14,20H,3,5-8H2,1-2H3/t20-/m0/s1
• InChIKey: YRQLJEYRBQKJHN-FQEVSTJZSA-N
• XLogP: 3.73
• TPSA: 106.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?

The IUPAC name of 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile (CID 166859193) is 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile.

What is the SMILES notation for 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?

The canonical SMILES for 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is Cc1nn(-c2cc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(C#N)c4)CC3)ncn2)c(C)c1Br.

What is the InChIKey of 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?

The InChIKey is YRQLJEYRBQKJHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23BrFN9O/c1-15-23(25)16(2)34(31-15)22-12-21(28-14-29-22)32-5-7-33(8-6-32)24(36)35-20(3-4-30-35)18-9-17(13-27)10-19(26)11-18/h4,9-12,14,20H,3,5-8H2,1-2H3/t20-/m0/s1.

What are the key properties of 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile?

3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile has a molecular weight of 552.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-2-[4-[6-(4-bromo-3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-3,4-dihydropyrazol-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 166859193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).