1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C23H27FN6O2 — CID 110239851

About 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 110239851) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
• PubChem CID: 110239851
• Molecular Formula: C23H27FN6O2
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.22
• IUPAC Name: 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
• SMILES: Cc1nn(CCC(=O)N2CCCC2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c(C)c1C
• InChI: InChI=1S/C23H27FN6O2/c1-14-15(2)27-29(16(14)3)12-10-21(31)28-11-4-5-20(28)22(32)19-13-26-30(23(19)25)18-8-6-17(24)7-9-18/h6-9,13,20H,4-5,10-12,25H2,1-3H3
• InChIKey: NGFMHEDUQXPQJO-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 99.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?

The IUPAC name of 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 110239851) is 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?

The canonical SMILES for 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1nn(CCC(=O)N2CCCC2C(=O)c2cnn(-c3ccc(F)cc3)c2N)c(C)c1C.

What is the InChIKey of 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?

The InChIKey is NGFMHEDUQXPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-14-15(2)27-29(16(14)3)12-10-21(31)28-11-4-5-20(28)22(32)19-13-26-30(23(19)25)18-8-6-17(24)7-9-18/h6-9,13,20H,4-5,10-12,25H2,1-3H3.

What are the key properties of 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?

1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 438.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-amino-1-(4-fluorophenyl)pyrazole-4-carbonyl]pyrrolidin-1-yl]-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110239851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).