ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate

C13H13ClFN3O2 — CID 82589221

IUPACethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13ClFN3O2/c1-2-20-13(19)11-6-12(16)18(17-11)7-8-3-4-10(15)9(14)5-8/h3-6H,2,7,16H2,1H3
InChIKeyMEGMVPFYNIKIKT-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.48
Rot. Bonds4

About ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate

ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate (PubChem CID 82589221) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
PubChem CID82589221
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Nameethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H13ClFN3O2/c1-2-20-13(19)11-6-12(16)18(17-11)7-8-3-4-10(15)9(14)5-8/h3-6H,2,7,16H2,1H3
InChIKeyMEGMVPFYNIKIKT-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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Related Compounds

ethyl 5-amino-1-[(3-bromo-4-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 110458349
ethyl 5-amino-1-[(2-fluoro-6-methylphenyl)methyl]pyrazole-3-carboxylate
CID 142879522
diethyl oxalate;ethyl 5-amino-1-[(2-fluorophenyl)methyl]pyrazole-3-carboxylate
CID 126572603
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
1-[(3-chloro-4-fluorophenyl)methyl]tetrazol-5-amine
CID 79505932
5-amino-1-[(3-chlorophenyl)methyl]pyrazole-3-carboxylic acid
CID 82589276
methyl 5-amino-1-(3-chloro-4-fluorophenyl)pyrazole-3-carboxylate
CID 82305712
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
methyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]-2-ethylimidazole-4-carboxylate
CID 103545352

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate (CID 82589221) is ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(Cc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is MEGMVPFYNIKIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-2-20-13(19)11-6-12(16)18(17-11)7-8-3-4-10(15)9(14)5-8/h3-6H,2,7,16H2,1H3.
What are the key properties of ethyl 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate?
ethyl 5-amino-1-[(3-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 5-amino-1-[(3-chloro-4-fluorophenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 82589221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).