ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate

C7H13N3O2 — CID 16638019

IUPACethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(C)C1N
InChIInChI=1S/C7H13N3O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4-6H,3,8H2,1-2H3
InChIKeyOBNBCZCUUQEOAU-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.62
Rot. Bonds2

About ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate

ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 16638019) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID16638019
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Nameethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(C)C1N
InChIInChI=1S/C7H13N3O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4-6H,3,8H2,1-2H3
InChIKeyOBNBCZCUUQEOAU-UHFFFAOYSA-N
XLogP-0.62
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate (CID 16638019) is ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate is CCOC(=O)C1C=NN(C)C1N.
What is the InChIKey of ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is OBNBCZCUUQEOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4-6H,3,8H2,1-2H3.
What are the key properties of ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate?
ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-methyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 16638019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).