tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C27H31ClN6O5 — CID 137025959

About tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025959) has the molecular formula C27H31ClN6O5 and a molecular weight of 555.04 g/mol. Its IUPAC name is tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025959
• Molecular Formula: C27H31ClN6O5
• Molecular Weight: 555.04 g/mol
• Exact Mass: 554.20
• IUPAC Name: tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)C4(c5ccc(Cl)cc5)CC4)cnn23)CC1
• InChI: InChI=1S/C27H31ClN6O5/c1-26(2,3)39-25(38)33-12-8-16(9-13-33)20-14-21(35)30-22-19(15-29-34(20)22)23(36)31-32-24(37)27(10-11-27)17-4-6-18(28)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)
• InChIKey: WNIBROXIQMQJAC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 137.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.04
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025959) is tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(C(=O)NNC(=O)C4(c5ccc(Cl)cc5)CC4)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is WNIBROXIQMQJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O5/c1-26(2,3)39-25(38)33-12-8-16(9-13-33)20-14-21(35)30-22-19(15-29-34(20)22)23(36)31-32-24(37)27(10-11-27)17-4-6-18(28)7-5-17/h4-7,14-16H,8-13H2,1-3H3,(H,30,35)(H,31,36)(H,32,37).

What are the key properties of tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 555.04 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).