tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C22H30N6O5 — CID 137018241

IUPACtert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)=CC(=O)N/C(=N/O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C22H30N6O5/c1-13(2)10-17(29)24-19(26-32)15-12-23-28-16(11-18(30)25-20(15)28)14-6-8-27(9-7-14)21(31)33-22(3,4)5/h10-12,14,32H,6-9H2,1-5H3,(H,25,30)(H,24,26,29)
InChIKeyNMAUMRYZNLDFKN-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018241) has the molecular formula C22H30N6O5 and a molecular weight of 458.52 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018241
Molecular FormulaC22H30N6O5
Molecular Weight458.52 g/mol
Exact Mass458.23
IUPAC Nametert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)=CC(=O)N/C(=N/O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12
InChIInChI=1S/C22H30N6O5/c1-13(2)10-17(29)24-19(26-32)15-12-23-28-16(11-18(30)25-20(15)28)14-6-8-27(9-7-14)21(31)33-22(3,4)5/h10-12,14,32H,6-9H2,1-5H3,(H,25,30)(H,24,26,29)
InChIKeyNMAUMRYZNLDFKN-UHFFFAOYSA-N
XLogP2.36
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

US10118930, Example 103
CID 137018571
US10118930, Example 51
CID 137018245
US10118930, Example 83
CID 137018276
US10118930, Example 100
CID 137018279
US10118930, Example 98
CID 137018284
US10118930, Example 99
CID 137018285
US10118930, Example 19
CID 137018318
US10118930, Example 324
CID 137018323
US10118930, Example 91
CID 137018337
US10118930, Example 92
CID 137018339
US10118930, Example 93
CID 137018341
US10118930, Example 96
CID 137018343

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018241) is tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)=CC(=O)N/C(=N/O)c1cnn2c(C3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)[nH]c12.
What is the InChIKey of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is NMAUMRYZNLDFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O5/c1-13(2)10-17(29)24-19(26-32)15-12-23-28-16(11-18(30)25-20(15)28)14-6-8-27(9-7-14)21(31)33-22(3,4)5/h10-12,14,32H,6-9H2,1-5H3,(H,25,30)(H,24,26,29).
What are the key properties of tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 2.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3-methylbut-2-enoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).