2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

C17H25BrN6O4 — CID 175742666

IUPAC2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOCC1(n2nc(Br)c(C#N)c2NCCN2CCOCC2)CCCN1C(=O)O
InChIInChI=1S/C17H25BrN6O4/c1-27-12-17(3-2-5-23(17)16(25)26)24-15(13(11-19)14(18)21-24)20-4-6-22-7-9-28-10-8-22/h20H,2-10,12H2,1H3,(H,25,26)
InChIKeyJWNWZLWHVIHOQD-UHFFFAOYSA-N
MW457.33 g/mol
LogP1.33
Rot. Bonds7

About 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid

2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 175742666) has the molecular formula C17H25BrN6O4 and a molecular weight of 457.33 g/mol. Its IUPAC name is 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID175742666
Molecular FormulaC17H25BrN6O4
Molecular Weight457.33 g/mol
Exact Mass456.11
IUPAC Name2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid
SMILESCOCC1(n2nc(Br)c(C#N)c2NCCN2CCOCC2)CCCN1C(=O)O
InChIInChI=1S/C17H25BrN6O4/c1-27-12-17(3-2-5-23(17)16(25)26)24-15(13(11-19)14(18)21-24)20-4-6-22-7-9-28-10-8-22/h20H,2-10,12H2,1H3,(H,25,26)
InChIKeyJWNWZLWHVIHOQD-UHFFFAOYSA-N
XLogP1.33
TPSA115.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162381687
CID 162381502
CID 162381502
3-bromo-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(3-morpholin-4-ylpropylamino)pyrazole-4-carboxamide
CID 162381590
2-methyl-6-(2-morpholin-4-ylethylamino)benzonitrile
CID 114003078
2-(2-morpholin-4-ylethylamino)acetonitrile
CID 28583059
3-amino-4-methoxy-5-(2-morpholin-4-ylethylamino)thiophene-2-carbonitrile
CID 103426135
methyl 3-amino-5-(2-morpholin-4-ylethylamino)-1,2-thiazole-4-carboxylate
CID 103382611
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
3-(2-methoxyethyl)-N-(2-morpholin-4-ylethyl)-1,2,4-thiadiazol-5-amine
CID 133352124
methyl N-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]carbamate
CID 113010883
methyl 2-amino-4-(1,4-oxazepan-4-yl)-2-phenylbutanoate
CID 116693847
2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
CID 62974570

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid (CID 175742666) is 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is COCC1(n2nc(Br)c(C#N)c2NCCN2CCOCC2)CCCN1C(=O)O.
What is the InChIKey of 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JWNWZLWHVIHOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN6O4/c1-27-12-17(3-2-5-23(17)16(25)26)24-15(13(11-19)14(18)21-24)20-4-6-22-7-9-28-10-8-22/h20H,2-10,12H2,1H3,(H,25,26).
What are the key properties of 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid?
2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 457.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-cyano-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175742666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).