dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate

C10H16N2O4 — CID 100898757

IUPACdimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate
SMILESCOC(=O)[C@]1(C)N=N[C@H](C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C10H16N2O4/c1-6-9(2,7(13)15-4)10(3,12-11-6)8(14)16-5/h6H,1-5H3/t6-,9+,10+/m1/s1
InChIKeyHMFFTEOJDJXYKJ-UASFKTIASA-N
MW228.25 g/mol
LogP0.95
Rot. Bonds2

About dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate

dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate (PubChem CID 100898757) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate
PubChem CID100898757
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namedimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate
SMILESCOC(=O)[C@]1(C)N=N[C@H](C)[C@@]1(C)C(=O)OC
InChIInChI=1S/C10H16N2O4/c1-6-9(2,7(13)15-4)10(3,12-11-6)8(14)16-5/h6H,1-5H3/t6-,9+,10+/m1/s1
InChIKeyHMFFTEOJDJXYKJ-UASFKTIASA-N
XLogP0.95
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cis-methyl (1S,3R)-1-amino-2,2,3-trimethylcyclopropane-1-carboxylate
CID 45082211
methyl 3-fluorodiazirine-3-carboxylate
CID 101357816
methyl (4R,5R)-4,5-dimethyl-5H-1,3-oxazole-4-carboxylate
CID 100999767
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
methyl 6-methyl-4,5-diazaspiro[2.4]hept-4-ene-6-carboxylate
CID 15208286
methyl 2,4,4-trimethyl-1-(methylamino)cyclohexane-1-carboxylate
CID 81320916
methyl 3-methyloxaziridine-3-carboxylate
CID 54398424
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
methyl 4-amino-3,3,5-trimethyloxane-4-carboxylate
CID 83908398
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269

Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate (CID 100898757) is dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate is COC(=O)[C@]1(C)N=N[C@H](C)[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate?
The InChIKey is HMFFTEOJDJXYKJ-UASFKTIASA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6-9(2,7(13)15-4)10(3,12-11-6)8(14)16-5/h6H,1-5H3/t6-,9+,10+/m1/s1.
What are the key properties of dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate?
dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate has a molecular weight of 228.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R,5R)-3,4,5-trimethyl-3H-pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 100898757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).