tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate

C16H22N6O4S — CID 58972288

IUPACtert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
SMILESCSc1cc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc2c([N+](=O)[O-])cnn12
InChIInChI=1S/C16H22N6O4S/c1-16(2,3)26-15(23)20-6-5-10(9-20)18-12-7-13(27-4)21-14(19-12)11(8-17-21)22(24)25/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyXPSWVSPMRPQGSZ-JTQLQIEISA-N
MW394.46 g/mol
LogP2.78
Rot. Bonds4

About tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 58972288) has the molecular formula C16H22N6O4S and a molecular weight of 394.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
PubChem CID58972288
Molecular FormulaC16H22N6O4S
Molecular Weight394.46 g/mol
Exact Mass394.14
IUPAC Nametert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
SMILESCSc1cc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc2c([N+](=O)[O-])cnn12
InChIInChI=1S/C16H22N6O4S/c1-16(2,3)26-15(23)20-6-5-10(9-20)18-12-7-13(27-4)21-14(19-12)11(8-17-21)22(24)25/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)/t10-/m0/s1
InChIKeyXPSWVSPMRPQGSZ-JTQLQIEISA-N
XLogP2.78
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(7-methylsulfinyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate
CID 58972366
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl (3S)-3-[(5-nitro-1,3-benzothiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629243
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
CID 162018616
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate (CID 58972288) is tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate is CSc1cc(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)nc2c([N+](=O)[O-])cnn12.
What is the InChIKey of tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is XPSWVSPMRPQGSZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22N6O4S/c1-16(2,3)26-15(23)20-6-5-10(9-20)18-12-7-13(27-4)21-14(19-12)11(8-17-21)22(24)25/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(7-methylsulfanyl-3-nitropyrazolo[1,5-a]pyrimidin-5-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58972288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).