tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

C16H26BrN5O4 — CID 162380650

IUPACtert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOCCNc1c(C(N)=O)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26BrN5O4/c1-16(2,3)26-15(24)21-7-5-10(9-21)22-14(19-6-8-25-4)11(13(18)23)12(17)20-22/h10,19H,5-9H2,1-4H3,(H2,18,23)/t10-/m0/s1
InChIKeySHMRPSRSJPWLIZ-JTQLQIEISA-N
MW432.32 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162380650) has the molecular formula C16H26BrN5O4 and a molecular weight of 432.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID162380650
Molecular FormulaC16H26BrN5O4
Molecular Weight432.32 g/mol
Exact Mass431.12
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOCCNc1c(C(N)=O)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26BrN5O4/c1-16(2,3)26-15(24)21-7-5-10(9-21)22-14(19-6-8-25-4)11(13(18)23)12(17)20-22/h10,19H,5-9H2,1-4H3,(H2,18,23)/t10-/m0/s1
InChIKeySHMRPSRSJPWLIZ-JTQLQIEISA-N
XLogP1.98
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[5-acetamido-3-bromo-4-(ethoxycarbonyl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 90136284
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(methylamino)-1H-pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 132352812
tert-butyl (S)-3-(5-amino-3-bromo-4-carbamoyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734878
Tert-butyl 3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 138734879
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
CID 162380607
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380608
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380642
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380710
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380737
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380742
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162380650) is tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is COCCNc1c(C(N)=O)c(Br)nn1[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is SHMRPSRSJPWLIZ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H26BrN5O4/c1-16(2,3)26-15(24)21-7-5-10(9-21)22-14(19-6-8-25-4)11(13(18)23)12(17)20-22/h10,19H,5-9H2,1-4H3,(H2,18,23)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 432.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).