(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

C20H25N5O7S — CID 57141099

IUPAC(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](CN2CCCn3nccc32)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H25N5O7S/c1-33(29,30)32-18-11-17(12-22-9-2-10-24-19(22)7-8-21-24)23(13-18)20(26)31-14-15-3-5-16(6-4-15)25(27)28/h3-8,17-18H,2,9-14H2,1H3/t17-,18+/m0/s1
InChIKeyNOIFDBUSPCCGIG-ZWKOTPCHSA-N
MW479.52 g/mol
LogP1.76
Rot. Bonds7

About (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 57141099) has the molecular formula C20H25N5O7S and a molecular weight of 479.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID57141099
Molecular FormulaC20H25N5O7S
Molecular Weight479.52 g/mol
Exact Mass479.15
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCS(=O)(=O)O[C@@H]1C[C@@H](CN2CCCn3nccc32)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C20H25N5O7S/c1-33(29,30)32-18-11-17(12-22-9-2-10-24-19(22)7-8-21-24)23(13-18)20(26)31-14-15-3-5-16(6-4-15)25(27)28/h3-8,17-18H,2,9-14H2,1H3/t17-,18+/m0/s1
InChIKeyNOIFDBUSPCCGIG-ZWKOTPCHSA-N
XLogP1.76
TPSA137.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 57141099) is (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is CS(=O)(=O)O[C@@H]1C[C@@H](CN2CCCn3nccc32)N(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is NOIFDBUSPCCGIG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25N5O7S/c1-33(29,30)32-18-11-17(12-22-9-2-10-24-19(22)7-8-21-24)23(13-18)20(26)31-14-15-3-5-16(6-4-15)25(27)28/h3-8,17-18H,2,9-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 479.52 g/mol, XLogP of 1.76, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-2-(6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-ylmethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57141099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).