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

C20H25F3N6O5 — CID 137026331

IUPAC2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)CC(F)(F)F)cnn23)CCN1C(=O)O
InChIInChI=1S/C20H25F3N6O5/c1-19(2,3)13-6-10(4-5-28(13)18(32)33)12-7-14(30)26-17-11(9-24-29(12)17)16(27-34)25-15(31)8-20(21,22)23/h7,9-10,13,34H,4-6,8H2,1-3H3,(H,26,30)(H,32,33)(H,25,27,31)
InChIKeyUPCZRAVVPDUTTB-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.50
Rot. Bonds3

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

2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (PubChem CID 137026331) has the molecular formula C20H25F3N6O5 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
PubChem CID137026331
Molecular FormulaC20H25F3N6O5
Molecular Weight486.45 g/mol
Exact Mass486.18
IUPAC Name2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)CC(F)(F)F)cnn23)CCN1C(=O)O
InChIInChI=1S/C20H25F3N6O5/c1-19(2,3)13-6-10(4-5-28(13)18(32)33)12-7-14(30)26-17-11(9-24-29(12)17)16(27-34)25-15(31)8-20(21,22)23/h7,9-10,13,34H,4-6,8H2,1-3H3,(H,26,30)(H,32,33)(H,25,27,31)
InChIKeyUPCZRAVVPDUTTB-UHFFFAOYSA-N
XLogP2.50
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 101
CID 137018280
US10118930, Example 103
CID 137018571
US10118930, Example 362
CID 137018668
US10118930, Example 104
CID 137018569
tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018491
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoro-2,2-dimethylpropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018493
tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018502
tert-butyl 4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025734
tert-butyl 4-[3-[(E)-N-(3,3-difluorocyclobutanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
CID 137025735
tert-butyl 4-[3-(4,4-difluoropiperidine-1-carbonyl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025810
tert-butyl 4-[3-[(E)-N-(4,4-difluorocyclohexanecarbonyl)-N'-hydroxycarbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;hydrochloride
CID 137025831
tert-butyl 4-[5-oxo-3-[(3,3,3-trifluoropropanoylamino)carbamoyl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026130

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid (CID 137026331) is 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2cc(=O)[nH]c3c(/C(=N\O)NC(=O)CC(F)(F)F)cnn23)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
The InChIKey is UPCZRAVVPDUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O5/c1-19(2,3)13-6-10(4-5-28(13)18(32)33)12-7-14(30)26-17-11(9-24-29(12)17)16(27-34)25-15(31)8-20(21,22)23/h7,9-10,13,34H,4-6,8H2,1-3H3,(H,26,30)(H,32,33)(H,25,27,31).
What are the key properties of 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid has a molecular weight of 486.45 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[(E)-N'-hydroxy-N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137026331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).