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

C19H28BrN5O3 — CID 162380738

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCC2CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN5O3/c1-19(2,3)28-18(26)24-10-13(7-14(24)11-27-4)25-17(22-9-12-5-6-12)15(8-21)16(20)23-25/h12-14,22H,5-7,9-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyOVPAUJTWDKOWPD-UONOGXRCSA-N
MW454.37 g/mol
LogP3.54
Rot. Bonds6

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

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162380738) has the molecular formula C19H28BrN5O3 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162380738
Molecular FormulaC19H28BrN5O3
Molecular Weight454.37 g/mol
Exact Mass453.14
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCC2CC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28BrN5O3/c1-19(2,3)28-18(26)24-10-13(7-14(24)11-27-4)25-17(22-9-12-5-6-12)15(8-21)16(20)23-25/h12-14,22H,5-7,9-11H2,1-4H3/t13-,14+/m0/s1
InChIKeyOVPAUJTWDKOWPD-UONOGXRCSA-N
XLogP3.54
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-isocyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 164780249
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-(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-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
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162380738) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@H](n2nc(Br)c(C#N)c2NCC2CC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is OVPAUJTWDKOWPD-UONOGXRCSA-N. The full InChI is InChI=1S/C19H28BrN5O3/c1-19(2,3)28-18(26)24-10-13(7-14(24)11-27-4)25-17(22-9-12-5-6-12)15(8-21)16(20)23-25/h12-14,22H,5-7,9-11H2,1-4H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 454.37 g/mol, XLogP of 3.54, 6 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-(cyclopropylmethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162380738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).