ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate

C9H13N3O2 — CID 170795536

IUPACethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cn[nH]c1N
InChIInChI=1S/C9H13N3O2/c1-2-14-8(13)5-3-4-7-6-11-12-9(7)10/h3-4,6H,2,5H2,1H3,(H3,10,11,12)
InChIKeyUXIRUQJOVWTADJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.96
Rot. Bonds4

About ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate

ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate (PubChem CID 170795536) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate
PubChem CID170795536
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Nameethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1cn[nH]c1N
InChIInChI=1S/C9H13N3O2/c1-2-14-8(13)5-3-4-7-6-11-12-9(7)10/h3-4,6H,2,5H2,1H3,(H3,10,11,12)
InChIKeyUXIRUQJOVWTADJ-UHFFFAOYSA-N
XLogP0.96
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate?
The IUPAC name of ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate (CID 170795536) is ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate is CCOC(=O)CC=Cc1cn[nH]c1N.
What is the InChIKey of ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate?
The InChIKey is UXIRUQJOVWTADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-2-14-8(13)5-3-4-7-6-11-12-9(7)10/h3-4,6H,2,5H2,1H3,(H3,10,11,12).
What are the key properties of ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate?
ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate has a molecular weight of 195.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-amino-1H-pyrazol-4-yl)but-3-enoate is sourced from PubChem (CID 170795536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).