(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid

C10H12BrN5O2 — CID 150846700

IUPAC(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C10H12BrN5O2/c1-13-9-7(4-12)8(11)14-16(9)6-2-3-15(5-6)10(17)18/h6,13H,2-3,5H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyKPDQZIRRTHUUQZ-LURJTMIESA-N
MW314.14 g/mol
LogP1.48
Rot. Bonds2

About (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid

(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 150846700) has the molecular formula C10H12BrN5O2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID150846700
Molecular FormulaC10H12BrN5O2
Molecular Weight314.14 g/mol
Exact Mass313.02
IUPAC Name(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESCNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C10H12BrN5O2/c1-13-9-7(4-12)8(11)14-16(9)6-2-3-15(5-6)10(17)18/h6,13H,2-3,5H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyKPDQZIRRTHUUQZ-LURJTMIESA-N
XLogP1.48
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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 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
(3S)-3-(5-amino-3-bromo-4-carbamoylpyrazol-1-yl)pyrrolidine-1-carboxylic acid
CID 139343029
(3S)-3-(5-amino-3-bromo-4-cyanopyrazol-1-yl)pyrrolidine-1-carboxylic acid
CID 149683017
tert-butyl (3S)-3-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380656
tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-hydroxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380737
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-methylpyrrolidine-1-carboxylate
CID 162380907

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid (CID 150846700) is (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid is CNc1c(C#N)c(Br)nn1[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is KPDQZIRRTHUUQZ-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrN5O2/c1-13-9-7(4-12)8(11)14-16(9)6-2-3-15(5-6)10(17)18/h6,13H,2-3,5H2,1H3,(H,17,18)/t6-/m0/s1.
What are the key properties of (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid?
(3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 314.14 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 150846700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).