tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

C20H31BrN6O3 — CID 162380710

IUPACtert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCCN2CCOCC2)C1
InChIInChI=1S/C20H31BrN6O3/c1-20(2,3)30-19(28)26-8-5-15(14-26)27-18(16(13-22)17(21)24-27)23-6-4-7-25-9-11-29-12-10-25/h15,23H,4-12,14H2,1-3H3/t15-/m0/s1
InChIKeyAXNWTHGYUAXGKM-HNNXBMFYSA-N
MW483.41 g/mol
LogP2.83
Rot. Bonds6

About tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162380710) has the molecular formula C20H31BrN6O3 and a molecular weight of 483.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID162380710
Molecular FormulaC20H31BrN6O3
Molecular Weight483.41 g/mol
Exact Mass482.16
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCCN2CCOCC2)C1
InChIInChI=1S/C20H31BrN6O3/c1-20(2,3)30-19(28)26-8-5-15(14-26)27-18(16(13-22)17(21)24-27)23-6-4-7-25-9-11-29-12-10-25/h15,23H,4-12,14H2,1-3H3/t15-/m0/s1
InChIKeyAXNWTHGYUAXGKM-HNNXBMFYSA-N
XLogP2.83
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 162381536
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 167082122
Tert-butyl 4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411030
tert-butyl (2S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
CID 175411031
tert-butyl (S)-3-(5-amino-3-bromo-4-cyano-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734849
Tert-butyl 3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734850
tert-Butyl (S)-3-(3-bromo-4-cyano-5-(methylamino)-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734909
Tert-butyl 3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 138734910
tert-butyl (2R,4S)-4-(3-bromo-4-cyano-5-formamidopyrazol-1-yl)-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380619
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380642
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380650
tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162380710) is tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C#N)c2NCCCN2CCOCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is AXNWTHGYUAXGKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H31BrN6O3/c1-20(2,3)30-19(28)26-8-5-15(14-26)27-18(16(13-22)17(21)24-27)23-6-4-7-25-9-11-29-12-10-25/h15,23H,4-12,14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 483.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).