[(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

C40H44N2O4 — CID 102122217

IUPAC[(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
SMILESCOc1ccc(C2=NN(c3ccccc3)[C@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)[C@H]2c2ccc(OC)cc2)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)38-36(28-17-21-32(44-4)22-18-28)37(29-19-23-33(45-5)24-20-29)41-42(38)31-14-10-7-11-15-31/h6-15,17-24,27,34-36,38H,16,25-26H2,1-5H3/t27-,34-,35-,36+,38+/m1/s1
InChIKeyXZEYFGKSSBUGBX-ZCVXIJROSA-N
MW616.80 g/mol
LogP8.41
Rot. Bonds9

About [(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

[(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 (PubChem CID 102122217) 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] (3S,4R)-4,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Name[(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
PubChem CID102122217
Molecular FormulaC40H44N2O4
Molecular Weight616.80 g/mol
Exact Mass616.33
IUPAC Name[(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
SMILESCOc1ccc(C2=NN(c3ccccc3)[C@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)[C@H]2c2ccc(OC)cc2)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)38-36(28-17-21-32(44-4)22-18-28)37(29-19-23-33(45-5)24-20-29)41-42(38)31-14-10-7-11-15-31/h6-15,17-24,27,34-36,38H,16,25-26H2,1-5H3/t27-,34-,35-,36+,38+/m1/s1
InChIKeyXZEYFGKSSBUGBX-ZCVXIJROSA-N
XLogP8.41
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 ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(C2=NN(c3ccccc3)[C@H](C(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is XZEYFGKSSBUGBX-ZCVXIJROSA-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)38-36(28-17-21-32(44-4)22-18-28)37(29-19-23-33(45-5)24-20-29)41-42(38)31-14-10-7-11-15-31/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] (3S,4R)-4,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
[(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 has a molecular weight of 616.80 g/mol, XLogP of 8.41, 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] (3S,4R)-4,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 102122217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).