methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate

C35H33BrN2O5 — CID 101131349

IUPACmethyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=NN1c1ccc(Br)cc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C35H33BrN2O5/c1-40-35(39)31-29-30(37-38(31)28-19-17-27(36)18-20-28)33(42-22-25-13-7-3-8-14-25)34(43-23-26-15-9-4-10-16-26)32(29)41-21-24-11-5-2-6-12-24/h2-20,29,31-34H,21-23H2,1H3/t29-,31-,32+,33+,34+/m1/s1
InChIKeyWDPYCDQXXPCHRA-MHJLVBFZSA-N
MW641.56 g/mol
LogP6.55
Rot. Bonds11

About methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate

methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate (PubChem CID 101131349) has the molecular formula C35H33BrN2O5 and a molecular weight of 641.56 g/mol. Its IUPAC name is methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate
PubChem CID101131349
Molecular FormulaC35H33BrN2O5
Molecular Weight641.56 g/mol
Exact Mass640.16
IUPAC Namemethyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2C(=NN1c1ccc(Br)cc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C35H33BrN2O5/c1-40-35(39)31-29-30(37-38(31)28-19-17-27(36)18-20-28)33(42-22-25-13-7-3-8-14-25)34(43-23-26-15-9-4-10-16-26)32(29)41-21-24-11-5-2-6-12-24/h2-20,29,31-34H,21-23H2,1H3/t29-,31-,32+,33+,34+/m1/s1
InChIKeyWDPYCDQXXPCHRA-MHJLVBFZSA-N
XLogP6.55
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
N-[(1S,2R,3S,4S,5R)-2-hydroxy-6-methylidene-3,4,5-tris(phenylmethoxy)cyclohexyl]acetamide
CID 10323185
methyl (4R,5R,6R,7R)-7-methyl-4,5,6-tris(phenylmethoxy)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyridine-3-carboxylate
CID 101197728
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
benzyl 2-[(4-bromophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 118903379
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[(1R,2R,3S,4R,5S)-2-hydroxy-5-[(4-methoxyphenyl)methoxy]-6-oxo-3,4-bis(phenylmethoxy)cyclohexyl] acetate
CID 10864262
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate (CID 101131349) is methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate is COC(=O)[C@H]1[C@H]2C(=NN1c1ccc(Br)cc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate?
The InChIKey is WDPYCDQXXPCHRA-MHJLVBFZSA-N. The full InChI is InChI=1S/C35H33BrN2O5/c1-40-35(39)31-29-30(37-38(31)28-19-17-27(36)18-20-28)33(42-22-25-13-7-3-8-14-25)34(43-23-26-15-9-4-10-16-26)32(29)41-21-24-11-5-2-6-12-24/h2-20,29,31-34H,21-23H2,1H3/t29-,31-,32+,33+,34+/m1/s1.
What are the key properties of methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate?
methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate has a molecular weight of 641.56 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aS,4S,5S,6S)-2-(4-bromophenyl)-4,5,6-tris(phenylmethoxy)-3a,4,5,6-tetrahydro-3H-cyclopenta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 101131349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).