[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate

C40H44N2O4 — CID 101030746

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCOc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(OC)cc3)[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C40H44N2O4/c1-27-16-25-34(40(2,3)30-12-8-6-9-13-30)35(26-27)46-39(43)36-37(28-17-21-32(44-4)22-18-28)41-42(31-14-10-7-11-15-31)38(36)29-19-23-33(45-5)24-20-29/h6-15,17-24,27,34-36,38H,16,25-26H2,1-5H3/t27-,34-,35-,36-,38+/m1/s1
InChIKeyYSBMPSRXOYJNTF-PJGGGBHISA-N
MW616.80 g/mol
LogP8.61
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 101030746) has the molecular formula C40H44N2O4 and a molecular weight of 616.80 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID101030746
Molecular FormulaC40H44N2O4
Molecular Weight616.80 g/mol
Exact Mass616.33
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCOc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(OC)cc3)[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C40H44N2O4/c1-27-16-25-34(40(2,3)30-12-8-6-9-13-30)35(26-27)46-39(43)36-37(28-17-21-32(44-4)22-18-28)41-42(31-14-10-7-11-15-31)38(36)29-19-23-33(45-5)24-20-29/h6-15,17-24,27,34-36,38H,16,25-26H2,1-5H3/t27-,34-,35-,36-,38+/m1/s1
InChIKeyYSBMPSRXOYJNTF-PJGGGBHISA-N
XLogP8.61
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.80
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 102122217
ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
[[(3S,4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxymethylidene]chromium
CID 135004572
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
CID 122404202
3-O,4-O-dimethyl 2-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 1-(4-methoxyphenyl)-5-phenyl-2,5-dihydropyrrole-2,3,4-tricarboxylate
CID 101378263
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
CID 15197840
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
trans-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,2R)-3,3-difluoro-2-(4-methoxyanilino)cyclopentane-1-carboxylate
CID 101468395
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate (CID 101030746) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate is COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(OC)cc3)[C@@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is YSBMPSRXOYJNTF-PJGGGBHISA-N. The full InChI is InChI=1S/C40H44N2O4/c1-27-16-25-34(40(2,3)30-12-8-6-9-13-30)35(26-27)46-39(43)36-37(28-17-21-32(44-4)22-18-28)41-42(31-14-10-7-11-15-31)38(36)29-19-23-33(45-5)24-20-29/h6-15,17-24,27,34-36,38H,16,25-26H2,1-5H3/t27-,34-,35-,36-,38+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 616.80 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 101030746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).