dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate

C22H24N2O4 — CID 9430155

IUPACdimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@]1(C(=O)OC)C(C)C
InChIInChI=1S/C22H24N2O4/c1-15(2)22(21(26)28-4)18(20(25)27-3)19(16-11-7-5-8-12-16)23-24(22)17-13-9-6-10-14-17/h5-15,18H,1-4H3/t18-,22-/m0/s1
InChIKeyZDOOZDXIAOKBLL-AVRDEDQJSA-N
MW380.44 g/mol
LogP3.27
Rot. Bonds5

About dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate

dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate (PubChem CID 9430155) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate
PubChem CID9430155
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namedimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@]1(C(=O)OC)C(C)C
InChIInChI=1S/C22H24N2O4/c1-15(2)22(21(26)28-4)18(20(25)27-3)19(16-11-7-5-8-12-16)23-24(22)17-13-9-6-10-14-17/h5-15,18H,1-4H3/t18-,22-/m0/s1
InChIKeyZDOOZDXIAOKBLL-AVRDEDQJSA-N
XLogP3.27
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate (CID 9430155) is dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate is COC(=O)[C@@H]1C(c2ccccc2)=NN(c2ccccc2)[C@@]1(C(=O)OC)C(C)C.
What is the InChIKey of dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate?
The InChIKey is ZDOOZDXIAOKBLL-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(2)22(21(26)28-4)18(20(25)27-3)19(16-11-7-5-8-12-16)23-24(22)17-13-9-6-10-14-17/h5-15,18H,1-4H3/t18-,22-/m0/s1.
What are the key properties of dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate?
dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S)-2,5-diphenyl-3-propan-2-yl-4H-pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 9430155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).