(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid

C15H14BrN3O5 — CID 129030885

IUPAC(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid
SMILESO=C(O)c1c(Br)nn2c1N(C(=O)O)C[C@H]2COCc1ccccc1
InChIInChI=1S/C15H14BrN3O5/c16-12-11(14(20)21)13-18(15(22)23)6-10(19(13)17-12)8-24-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyYQCYCZHLISPGDQ-JTQLQIEISA-N
MW396.20 g/mol
LogP2.60
Rot. Bonds5

About (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid

(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid (PubChem CID 129030885) has the molecular formula C15H14BrN3O5 and a molecular weight of 396.20 g/mol. Its IUPAC name is (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid
PubChem CID129030885
Molecular FormulaC15H14BrN3O5
Molecular Weight396.20 g/mol
Exact Mass395.01
IUPAC Name(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid
SMILESO=C(O)c1c(Br)nn2c1N(C(=O)O)C[C@H]2COCc1ccccc1
InChIInChI=1S/C15H14BrN3O5/c16-12-11(14(20)21)13-18(15(22)23)6-10(19(13)17-12)8-24-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,22,23)/t10-/m0/s1
InChIKeyYQCYCZHLISPGDQ-JTQLQIEISA-N
XLogP2.60
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid with MolForge

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Related Compounds

6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid
CID 129030887
4-(phenylmethoxymethyl)oxathiazolidine-3-carboxylic acid
CID 135371846
(2S)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylic acid
CID 155211250
(3S)-4-(1,3,4-oxadiazol-2-yl)-3-(phenylmethoxymethyl)piperazine-1-carboxylic acid
CID 134500319
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylic acid
CID 69005272
ethyl 3-(phenylmethoxymethyl)-6-(trifluoromethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
CID 129047444
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
(2R)-2-(phenylmethoxymethyl)-1-tritylaziridine
CID 71714058
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
[4-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 99983988

Frequently Asked Questions

What is the IUPAC name of (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid?
The IUPAC name of (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid (CID 129030885) is (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid.
What is the SMILES notation for (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid?
The canonical SMILES for (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid is O=C(O)c1c(Br)nn2c1N(C(=O)O)C[C@H]2COCc1ccccc1.
What is the InChIKey of (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid?
The InChIKey is YQCYCZHLISPGDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C15H14BrN3O5/c16-12-11(14(20)21)13-18(15(22)23)6-10(19(13)17-12)8-24-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,21)(H,22,23)/t10-/m0/s1.
What are the key properties of (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid?
(3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid has a molecular weight of 396.20 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-bromo-3-(phenylmethoxymethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-1,7-dicarboxylic acid is sourced from PubChem (CID 129030885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).