dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate

C26H29N3O9 — CID 102100917

IUPACdimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C[C@](C(=O)OC)([C@@H](OC(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc2)N=N1
InChIInChI=1S/C26H29N3O9/c1-24(2,3)38-23(32)37-20(18-11-13-19(14-12-18)29(33)34)26(22(31)36-5)16-25(27-28-26,21(30)35-4)15-17-9-7-6-8-10-17/h6-14,20H,15-16H2,1-5H3/t20-,25+,26+/m0/s1
InChIKeyRJRXMGMQCZGHMO-GKBBYZSKSA-N
MW527.53 g/mol
LogP4.51
Rot. Bonds8

About dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate

dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate (PubChem CID 102100917) has the molecular formula C26H29N3O9 and a molecular weight of 527.53 g/mol. Its IUPAC name is dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate
PubChem CID102100917
Molecular FormulaC26H29N3O9
Molecular Weight527.53 g/mol
Exact Mass527.19
IUPAC Namedimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C[C@](C(=O)OC)([C@@H](OC(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc2)N=N1
InChIInChI=1S/C26H29N3O9/c1-24(2,3)38-23(32)37-20(18-11-13-19(14-12-18)29(33)34)26(22(31)36-5)16-25(27-28-26,21(30)35-4)15-17-9-7-6-8-10-17/h6-14,20H,15-16H2,1-5H3/t20-,25+,26+/m0/s1
InChIKeyRJRXMGMQCZGHMO-GKBBYZSKSA-N
XLogP4.51
TPSA155.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
bis[(4-nitrophenyl)-(1-propylcyclopropyl)methyl] carbonate
CID 156689882
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl (2R,4R,5R)-4-benzyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 24806586
3-O-tert-butyl 5-O-methyl 2-(2-aminoethyl)-5-benzyl-4H-imidazole-3,5-dicarboxylate
CID 70255722
cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031531
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate (CID 102100917) is dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate is COC(=O)[C@@]1(Cc2ccccc2)C[C@](C(=O)OC)([C@@H](OC(=O)OC(C)(C)C)c2ccc([N+](=O)[O-])cc2)N=N1.
What is the InChIKey of dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate?
The InChIKey is RJRXMGMQCZGHMO-GKBBYZSKSA-N. The full InChI is InChI=1S/C26H29N3O9/c1-24(2,3)38-23(32)37-20(18-11-13-19(14-12-18)29(33)34)26(22(31)36-5)16-25(27-28-26,21(30)35-4)15-17-9-7-6-8-10-17/h6-14,20H,15-16H2,1-5H3/t20-,25+,26+/m0/s1.
What are the key properties of dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate?
dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate has a molecular weight of 527.53 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,5R)-3-benzyl-5-[(S)-(2-methylpropan-2-yl)oxycarbonyloxy-(4-nitrophenyl)methyl]-4H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 102100917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).