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

C12H14N2O2 — CID 71528656

IUPACmethyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)[C@H]1CC(Cc2ccccc2)=NN1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)11-8-10(13-14-11)7-9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3/t11-/m1/s1
InChIKeyTVHBWRPXKGODIH-LLVKDONJSA-N
MW218.26 g/mol
LogP1.12
Rot. Bonds3

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

methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 71528656) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID71528656
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCOC(=O)[C@H]1CC(Cc2ccccc2)=NN1
InChIInChI=1S/C12H14N2O2/c1-16-12(15)11-8-10(13-14-11)7-9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3/t11-/m1/s1
InChIKeyTVHBWRPXKGODIH-LLVKDONJSA-N
XLogP1.12
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

L-Phenylalanine, methyl ester
CID 736234
(R)-Methyl 2-amino-3-phenylpropanoate
CID 853474
DL-Phenylalanine, methyl ester
CID 75737
5-ethyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543919
diethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 275635
1H-Pyrazole-5-carboxylic acid, 4,5-dihydro-3-(4-methylphenyl)-
CID 3064503
dimethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 6543916
3-ethoxycarbonyl-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylic acid
CID 272607
CID 272609
CID 272609
5-tert-butyl 3-methyl 4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 1278734
[(2~{S})-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]azanium
CID 8022405
(1-Methoxy-1-oxo-3-phenylpropan-2-yl)azanium
CID 3693995

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 71528656) is methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate is COC(=O)[C@H]1CC(Cc2ccccc2)=NN1.
What is the InChIKey of methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is TVHBWRPXKGODIH-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-12(15)11-8-10(13-14-11)7-9-5-3-2-4-6-9/h2-6,11,14H,7-8H2,1H3/t11-/m1/s1.
What are the key properties of methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate?
methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 71528656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).