ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate

C13H13ClFN3O2 — CID 107344895

IUPACethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2Cl)cc1N
InChIInChI=1S/C13H13ClFN3O2/c1-2-20-13(19)12-11(16)7-18(17-12)6-8-3-4-9(15)5-10(8)14/h3-5,7H,2,6,16H2,1H3
InChIKeyLRFJFUKHFYFPJW-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.48
Rot. Bonds4

About ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 107344895) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID107344895
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Nameethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2Cl)cc1N
InChIInChI=1S/C13H13ClFN3O2/c1-2-20-13(19)12-11(16)7-18(17-12)6-8-3-4-9(15)5-10(8)14/h3-5,7H,2,6,16H2,1H3
InChIKeyLRFJFUKHFYFPJW-UHFFFAOYSA-N
XLogP2.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 107344895) is ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2Cl)cc1N.
What is the InChIKey of ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is LRFJFUKHFYFPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-2-20-13(19)12-11(16)7-18(17-12)6-8-3-4-9(15)5-10(8)14/h3-5,7H,2,6,16H2,1H3.
What are the key properties of ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 297.72 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-[(2-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).