tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C16H24BrN5O3 — CID 162381131

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-8-10(6-11(21)9-24-5)22-14(19-4)12(7-18)13(17)20-22/h10-11,19H,6,8-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyHUFZBSAHGAZRNQ-WDEREUQCSA-N
MW414.30 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381131) has the molecular formula C16H24BrN5O3 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381131
Molecular FormulaC16H24BrN5O3
Molecular Weight414.30 g/mol
Exact Mass413.11
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-8-10(6-11(21)9-24-5)22-14(19-4)12(7-18)13(17)20-22/h10-11,19H,6,8-9H2,1-5H3/t10-,11+/m0/s1
InChIKeyHUFZBSAHGAZRNQ-WDEREUQCSA-N
XLogP2.76
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381131) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is CNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HUFZBSAHGAZRNQ-WDEREUQCSA-N. The full InChI is InChI=1S/C16H24BrN5O3/c1-16(2,3)25-15(23)21-8-10(6-11(21)9-24-5)22-14(19-4)12(7-18)13(17)20-22/h10-11,19H,6,8-9H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).