ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate

C12H11Cl2N3O2 — CID 14994515

IUPACethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)10-6-11(15)17(16-10)7-3-4-8(13)9(14)5-7/h3-6H,2,15H2,1H3
InChIKeyXKNRPCYUDSRDKJ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.94
Rot. Bonds3

About ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate

ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate (PubChem CID 14994515) has the molecular formula C12H11Cl2N3O2 and a molecular weight of 300.15 g/mol. Its IUPAC name is ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
PubChem CID14994515
Molecular FormulaC12H11Cl2N3O2
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Nameethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(N)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)10-6-11(15)17(16-10)7-3-4-8(13)9(14)5-7/h3-6H,2,15H2,1H3
InChIKeyXKNRPCYUDSRDKJ-UHFFFAOYSA-N
XLogP2.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate (CID 14994515) is ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(N)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
The InChIKey is XKNRPCYUDSRDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3O2/c1-2-19-12(18)10-6-11(15)17(16-10)7-3-4-8(13)9(14)5-7/h3-6H,2,15H2,1H3.
What are the key properties of ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate?
ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate has a molecular weight of 300.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3,4-dichlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 14994515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).