ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate

C8H14N2O2 — CID 89135939

IUPACethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(C)C1C
InChIInChI=1S/C8H14N2O2/c1-4-12-8(11)7-5-9-10(3)6(7)2/h5-7H,4H2,1-3H3
InChIKeyCJULHKSJWFLHCD-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.49
Rot. Bonds2

About ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate

ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 89135939) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID89135939
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nameethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(C)C1C
InChIInChI=1S/C8H14N2O2/c1-4-12-8(11)7-5-9-10(3)6(7)2/h5-7H,4H2,1-3H3
InChIKeyCJULHKSJWFLHCD-UHFFFAOYSA-N
XLogP0.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate (CID 89135939) is ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate is CCOC(=O)C1C=NN(C)C1C.
What is the InChIKey of ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is CJULHKSJWFLHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-4-12-8(11)7-5-9-10(3)6(7)2/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate?
ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dimethyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 89135939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).