1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide

C25H25FN10O2 — CID 166859303

About 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide

1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 166859303) has the molecular formula C25H25FN10O2 and a molecular weight of 516.54 g/mol. Its IUPAC name is 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide
• PubChem CID: 166859303
• Molecular Formula: C25H25FN10O2
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.21
• IUPAC Name: 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide
• SMILES: Cc1nn(-c2ccnc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(C#N)c4)CC3)n2)c(C)c1C(N)=O
• InChI: InChI=1S/C25H25FN10O2/c1-15-22(23(28)37)16(2)35(32-15)21-4-5-29-24(31-21)33-7-9-34(10-8-33)25(38)36-20(3-6-30-36)18-11-17(14-27)12-19(26)13-18/h4-6,11-13,20H,3,7-10H2,1-2H3,(H2,28,37)/t20-/m0/s1
• InChIKey: SQMDHDHIHBINHS-FQEVSTJZSA-N
• XLogP: 2.06
• TPSA: 149.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide?

The IUPAC name of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide (CID 166859303) is 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide?

The canonical SMILES for 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccnc(N3CCN(C(=O)N4N=CC[C@H]4c4cc(F)cc(C#N)c4)CC3)n2)c(C)c1C(N)=O.

What is the InChIKey of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide?

The InChIKey is SQMDHDHIHBINHS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25FN10O2/c1-15-22(23(28)37)16(2)35(32-15)21-4-5-29-24(31-21)33-7-9-34(10-8-33)25(38)36-20(3-6-30-36)18-11-17(14-27)12-19(26)13-18/h4-6,11-13,20H,3,7-10H2,1-2H3,(H2,28,37)/t20-/m0/s1.

What are the key properties of 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide?

1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 516.54 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 166859303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).