1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate

C87H97ClF6N24O16 — CID 160824207

About 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate

1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate (PubChem CID 160824207) has the molecular formula C87H97ClF6N24O16 and a molecular weight of 1884.33 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate.

Molecular Properties

• Compound Name: 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate
• PubChem CID: 160824207
• Molecular Formula: C87H97ClF6N24O16
• Molecular Weight: 1884.33 g/mol
• Exact Mass: 1882.71
• IUPAC Name: 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate
• SMILES: CC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1.CC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1.CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)O)c3n2)CC1.CC(C)OC(=O)Cl
• InChI: InChI=1S/C28H30F2N8O4.C27H28F2N8O5.C16H21N5O4.C12H11F2N3O.C4H7ClO2/c1-17(39)18-5-7-19(8-6-18)38-16-21(23(34-38)24(29)30)32-26(40)20-15-31-37-10-9-22(33-25(20)37)35-11-13-36(14-12-35)27(41)42-28(2,3)4;1-27(2,3)42-26(41)35-12-10-34(11-13-35)20-8-9-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-16(5-7-17)25(39)40;1-16(2,3)25-15(24)20-8-6-19(7-9-20)12-4-5-21-13(18-12)11(10-17-21)14(22)23;1-7(18)8-2-4-9(5-3-8)17-6-10(15)11(16-17)12(13)14;1-3(2)7-4(5)6/h5-10,15-16,24H,11-14H2,1-4H3,(H,32,40);4-9,14-15,22H,10-13H2,1-3H3,(H,31,38)(H,39,40);4-5,10H,6-9H2,1-3H3,(H,22,23);2-6,12H,15H2,1H3;3H,1-2H3
• InChIKey: SFYHOQQKIICXTJ-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 461.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1884.33
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate?

The IUPAC name of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate (CID 160824207) is 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate.

What is the SMILES notation for 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate?

The canonical SMILES for 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate is CC(=O)c1ccc(-n2cc(N)c(C(F)F)n2)cc1.CC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)nc34)c(C(F)F)n2)cc1.CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(-c5ccc(C(=O)O)cc5)nc4C(F)F)c3n2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)O)c3n2)CC1.CC(C)OC(=O)Cl.

What is the InChIKey of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate?

The InChIKey is SFYHOQQKIICXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N8O4.C27H28F2N8O5.C16H21N5O4.C12H11F2N3O.C4H7ClO2/c1-17(39)18-5-7-19(8-6-18)38-16-21(23(34-38)24(29)30)32-26(40)20-15-31-37-10-9-22(33-25(20)37)35-11-13-36(14-12-35)27(41)42-28(2,3)4;1-27(2,3)42-26(41)35-12-10-34(11-13-35)20-8-9-36-23(32-20)18(14-30-36)24(38)31-19-15-37(33-21(19)22(28)29)17-6-4-16(5-7-17)25(39)40;1-16(2,3)25-15(24)20-8-6-19(7-9-20)12-4-5-21-13(18-12)11(10-17-21)14(22)23;1-7(18)8-2-4-9(5-3-8)17-6-10(15)11(16-17)12(13)14;1-3(2)7-4(5)6/h5-10,15-16,24H,11-14H2,1-4H3,(H,32,40);4-9,14-15,22H,10-13H2,1-3H3,(H,31,38)(H,39,40);4-5,10H,6-9H2,1-3H3,(H,22,23);2-6,12H,15H2,1H3;3H,1-2H3.

What are the key properties of 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate?

1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate has a molecular weight of 1884.33 g/mol, XLogP of 14.07, 18 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]phenyl]ethanone;tert-butyl 4-[3-[[1-(4-acetylphenyl)-3-(difluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate;4-[3-(difluoromethyl)-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoic acid;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;propan-2-yl carbonochloridate is sourced from PubChem (CID 160824207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).