ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate

C31H29FN6O3 — CID 134430936

About ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate

ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate (PubChem CID 134430936) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
• PubChem CID: 134430936
• Molecular Formula: C31H29FN6O3
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.23
• IUPAC Name: ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(CC)n4n3)c(F)c2)c1
• InChI: InChI=1S/C31H29FN6O3/c1-4-22-15-28(30(39)36-13-12-20-8-6-7-9-24(20)19(36)3)34-29-16-27(35-38(22)29)25-11-10-23(14-26(25)32)37-18-21(17-33-37)31(40)41-5-2/h6-11,14-19H,4-5,12-13H2,1-3H3/t19-/m1/s1
• InChIKey: JNQILFGQGRQFNB-LJQANCHMSA-N
• XLogP: 5.22
• TPSA: 94.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate (CID 134430936) is ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3cc4nc(C(=O)N5CCc6ccccc6[C@H]5C)cc(CC)n4n3)c(F)c2)c1.

What is the InChIKey of ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?

The InChIKey is JNQILFGQGRQFNB-LJQANCHMSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-4-22-15-28(30(39)36-13-12-20-8-6-7-9-24(20)19(36)3)34-29-16-27(35-38(22)29)25-11-10-23(14-26(25)32)37-18-21(17-33-37)31(40)41-5-2/h6-11,14-19H,4-5,12-13H2,1-3H3/t19-/m1/s1.

What are the key properties of ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate?

ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate has a molecular weight of 552.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 134430936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).