tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate

C22H22ClN9O4 — CID 170699321

About tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate

tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate (PubChem CID 170699321) has the molecular formula C22H22ClN9O4 and a molecular weight of 511.93 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate
• PubChem CID: 170699321
• Molecular Formula: C22H22ClN9O4
• Molecular Weight: 511.93 g/mol
• Exact Mass: 511.15
• IUPAC Name: tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ccc(Nc2nc(Nc3cnn(Cc4ccc([N+](=O)[O-])cc4)c3)ncc2Cl)n1
• InChI: InChI=1S/C22H22ClN9O4/c1-22(2,3)36-21(33)31-9-8-18(29-31)27-19-17(23)11-24-20(28-19)26-15-10-25-30(13-15)12-14-4-6-16(7-5-14)32(34)35/h4-11,13H,12H2,1-3H3,(H2,24,26,27,28,29)
• InChIKey: MLZIAHNKBCXGRL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 154.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.93
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate (CID 170699321) is tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(Nc2nc(Nc3cnn(Cc4ccc([N+](=O)[O-])cc4)c3)ncc2Cl)n1.

What is the InChIKey of tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate?

The InChIKey is MLZIAHNKBCXGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9O4/c1-22(2,3)36-21(33)31-9-8-18(29-31)27-19-17(23)11-24-20(28-19)26-15-10-25-30(13-15)12-14-4-6-16(7-5-14)32(34)35/h4-11,13H,12H2,1-3H3,(H2,24,26,27,28,29).

What are the key properties of tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate?

tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate has a molecular weight of 511.93 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate is sourced from PubChem (CID 170699321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).