ethyl 3-amino-1-butylpyrazole-4-carboxylate

C10H17N3O2 — CID 139665707

IUPACethyl 3-amino-1-butylpyrazole-4-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(N)n1
InChIInChI=1S/C10H17N3O2/c1-3-5-6-13-7-8(9(11)12-13)10(14)15-4-2/h7H,3-6H2,1-2H3,(H2,11,12)
InChIKeyGKVOPHCLJFTJDA-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.44
Rot. Bonds5

About ethyl 3-amino-1-butylpyrazole-4-carboxylate

ethyl 3-amino-1-butylpyrazole-4-carboxylate (PubChem CID 139665707) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 3-amino-1-butylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-butylpyrazole-4-carboxylate
PubChem CID139665707
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 3-amino-1-butylpyrazole-4-carboxylate
SMILESCCCCn1cc(C(=O)OCC)c(N)n1
InChIInChI=1S/C10H17N3O2/c1-3-5-6-13-7-8(9(11)12-13)10(14)15-4-2/h7H,3-6H2,1-2H3,(H2,11,12)
InChIKeyGKVOPHCLJFTJDA-UHFFFAOYSA-N
XLogP1.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-butylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-butylpyrazole-4-carboxylate (CID 139665707) is ethyl 3-amino-1-butylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-butylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-butylpyrazole-4-carboxylate is CCCCn1cc(C(=O)OCC)c(N)n1.
What is the InChIKey of ethyl 3-amino-1-butylpyrazole-4-carboxylate?
The InChIKey is GKVOPHCLJFTJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-5-6-13-7-8(9(11)12-13)10(14)15-4-2/h7H,3-6H2,1-2H3,(H2,11,12).
What are the key properties of ethyl 3-amino-1-butylpyrazole-4-carboxylate?
ethyl 3-amino-1-butylpyrazole-4-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-butylpyrazole-4-carboxylate is sourced from PubChem (CID 139665707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).