ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate

C11H17N3O3 — CID 110470734

IUPACethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)CC(C)C
InChIInChI=1S/C11H17N3O3/c1-4-17-11(16)8-6-12-14-10(8)13-9(15)5-7(2)3/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeyDHEMESQNMQNKCU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.57
Rot. Bonds5

About ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate

ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate (PubChem CID 110470734) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
PubChem CID110470734
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1NC(=O)CC(C)C
InChIInChI=1S/C11H17N3O3/c1-4-17-11(16)8-6-12-14-10(8)13-9(15)5-7(2)3/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15)
InChIKeyDHEMESQNMQNKCU-UHFFFAOYSA-N
XLogP1.57
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate (CID 110470734) is ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1NC(=O)CC(C)C.
What is the InChIKey of ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
The InChIKey is DHEMESQNMQNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-17-11(16)8-6-12-14-10(8)13-9(15)5-7(2)3/h6-7H,4-5H2,1-3H3,(H2,12,13,14,15).
What are the key properties of ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate?
ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 110470734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).