methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C12H14N2O2 — CID 92534456

IUPACmethyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H](c2ccc(C)cc2)C1
InChIInChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3/t10-/m1/s1
InChIKeyPMHNDBUNUOKKSD-SNVBAGLBSA-N
MW218.26 g/mol
LogP1.56
Rot. Bonds2

About methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 92534456) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID92534456
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H](c2ccc(C)cc2)C1
InChIInChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3/t10-/m1/s1
InChIKeyPMHNDBUNUOKKSD-SNVBAGLBSA-N
XLogP1.56
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 92534456) is methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is COC(=O)C1=NN[C@@H](c2ccc(C)cc2)C1.
What is the InChIKey of methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is PMHNDBUNUOKKSD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-3-5-9(6-4-8)10-7-11(14-13-10)12(15)16-2/h3-6,10,13H,7H2,1-2H3/t10-/m1/s1.
What are the key properties of methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 92534456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).