ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate

C9H14ClN3O2 — CID 19619969

IUPACethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(N)nn1C(C)C
InChIInChI=1S/C9H14ClN3O2/c1-4-15-9(14)7-6(10)8(11)12-13(7)5(2)3/h5H,4H2,1-3H3,(H2,11,12)
InChIKeyLHANORIUQOGQTO-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.88
Rot. Bonds3

About ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate

ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 19619969) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID19619969
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Nameethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(N)nn1C(C)C
InChIInChI=1S/C9H14ClN3O2/c1-4-15-9(14)7-6(10)8(11)12-13(7)5(2)3/h5H,4H2,1-3H3,(H2,11,12)
InChIKeyLHANORIUQOGQTO-UHFFFAOYSA-N
XLogP1.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate (CID 19619969) is ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(N)nn1C(C)C.
What is the InChIKey of ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is LHANORIUQOGQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-4-15-9(14)7-6(10)8(11)12-13(7)5(2)3/h5H,4H2,1-3H3,(H2,11,12).
What are the key properties of ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate?
ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 231.68 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-chloro-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 19619969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).