ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate

C11H17N3O3 — CID 79970426

IUPACethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)NC(C)C)c1
InChIInChI=1S/C11H17N3O3/c1-4-17-11(16)9-5-12-14(6-9)7-10(15)13-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,13,15)
InChIKeyLXNJTVJAVXACLK-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.58
Rot. Bonds5

About ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate

ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate (PubChem CID 79970426) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
PubChem CID79970426
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(=O)NC(C)C)c1
InChIInChI=1S/C11H17N3O3/c1-4-17-11(16)9-5-12-14(6-9)7-10(15)13-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,13,15)
InChIKeyLXNJTVJAVXACLK-UHFFFAOYSA-N
XLogP0.58
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 ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 1-[2-(4-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylate
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1-ethyl-N-propan-2-ylpyrazole-4-carboxamide
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CID 107043996
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
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CID 139403370

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate (CID 79970426) is ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(=O)NC(C)C)c1.
What is the InChIKey of ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate?
The InChIKey is LXNJTVJAVXACLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-17-11(16)9-5-12-14(6-9)7-10(15)13-8(2)3/h5-6,8H,4,7H2,1-3H3,(H,13,15).
What are the key properties of ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate?
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 79970426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).