oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate

C13H21N3O3 — CID 66124690

IUPACoxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(N)c1C(=O)OCC1CCOCC1
InChIInChI=1S/C13H21N3O3/c1-3-16-12(11(14)9(2)15-16)13(17)19-8-10-4-6-18-7-5-10/h10H,3-8,14H2,1-2H3
InChIKeyDMSUCKNBOKUTQZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.38
Rot. Bonds4

About oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate

oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 66124690) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameoxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID66124690
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameoxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(N)c1C(=O)OCC1CCOCC1
InChIInChI=1S/C13H21N3O3/c1-3-16-12(11(14)9(2)15-16)13(17)19-8-10-4-6-18-7-5-10/h10H,3-8,14H2,1-2H3
InChIKeyDMSUCKNBOKUTQZ-UHFFFAOYSA-N
XLogP1.38
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate (CID 66124690) is oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate is CCn1nc(C)c(N)c1C(=O)OCC1CCOCC1.
What is the InChIKey of oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is DMSUCKNBOKUTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-16-12(11(14)9(2)15-16)13(17)19-8-10-4-6-18-7-5-10/h10H,3-8,14H2,1-2H3.
What are the key properties of oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66124690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).