ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate

C12H12ClN3O2 — CID 3376846

IUPACethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2Cl)c1N
InChIInChI=1S/C12H12ClN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3
InChIKeyMYSGEOHNZFEZDQ-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.28
Rot. Bonds3

About ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate (PubChem CID 3376846) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
PubChem CID3376846
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Nameethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2Cl)c1N
InChIInChI=1S/C12H12ClN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3
InChIKeyMYSGEOHNZFEZDQ-UHFFFAOYSA-N
XLogP2.28
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate (CID 3376846) is ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2Cl)c1N.
What is the InChIKey of ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate?
The InChIKey is MYSGEOHNZFEZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.28, 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-(2-chlorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 3376846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).