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

C19H31BrN6O4 — CID 162380742

IUPACtert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)C1
InChIInChI=1S/C19H31BrN6O4/c1-19(2,3)30-18(28)25-6-4-13(12-25)26-17(14(16(21)27)15(20)23-26)22-5-7-24-8-10-29-11-9-24/h13,22H,4-12H2,1-3H3,(H2,21,27)/t13-/m0/s1
InChIKeyMZMCFBZMSNJCCW-ZDUSSCGKSA-N
MW487.40 g/mol
LogP1.67
Rot. Bonds6

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

tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 162380742) has the molecular formula C19H31BrN6O4 and a molecular weight of 487.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID162380742
Molecular FormulaC19H31BrN6O4
Molecular Weight487.40 g/mol
Exact Mass486.16
IUPAC Nametert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)C1
InChIInChI=1S/C19H31BrN6O4/c1-19(2,3)30-18(28)25-6-4-13(12-25)26-17(14(16(21)27)15(20)23-26)22-5-7-24-8-10-29-11-9-24/h13,22H,4-12H2,1-3H3,(H2,21,27)/t13-/m0/s1
InChIKeyMZMCFBZMSNJCCW-ZDUSSCGKSA-N
XLogP1.67
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
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-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380650
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(3-morpholin-4-ylpropylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380710
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380736
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800
3-bromo-5-(3-morpholin-4-ylpropylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 162380742) is tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is MZMCFBZMSNJCCW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H31BrN6O4/c1-19(2,3)30-18(28)25-6-4-13(12-25)26-17(14(16(21)27)15(20)23-26)22-5-7-24-8-10-29-11-9-24/h13,22H,4-12H2,1-3H3,(H2,21,27)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 487.40 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).