ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate

C11H17N3O3 — CID 64777790

IUPACethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)CC(C)n1ccc(C(=O)NC)n1
InChIInChI=1S/C11H17N3O3/c1-4-17-10(15)7-8(2)14-6-5-9(13-14)11(16)12-3/h5-6,8H,4,7H2,1-3H3,(H,12,16)
InChIKeyVMUFALVMRROPIT-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.76
Rot. Bonds5

About ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate

ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate (PubChem CID 64777790) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate
PubChem CID64777790
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)CC(C)n1ccc(C(=O)NC)n1
InChIInChI=1S/C11H17N3O3/c1-4-17-10(15)7-8(2)14-6-5-9(13-14)11(16)12-3/h5-6,8H,4,7H2,1-3H3,(H,12,16)
InChIKeyVMUFALVMRROPIT-UHFFFAOYSA-N
XLogP0.76
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate (CID 64777790) is ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate is CCOC(=O)CC(C)n1ccc(C(=O)NC)n1.
What is the InChIKey of ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate?
The InChIKey is VMUFALVMRROPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-17-10(15)7-8(2)14-6-5-9(13-14)11(16)12-3/h5-6,8H,4,7H2,1-3H3,(H,12,16).
What are the key properties of ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate?
ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(methylcarbamoyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 64777790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).