ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate

C17H20ClN3O3 — CID 44563875

IUPACethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate
SMILESCCCCn1nc(C(=O)c2cc(Cl)ccc2N)cc1C(=O)OCC
InChIInChI=1S/C17H20ClN3O3/c1-3-5-8-21-15(17(23)24-4-2)10-14(20-21)16(22)12-9-11(18)6-7-13(12)19/h6-7,9-10H,3-5,8,19H2,1-2H3
InChIKeyDOKCLCMXMTYADP-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.33
Rot. Bonds7

About ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate

ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate (PubChem CID 44563875) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate
PubChem CID44563875
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate
SMILESCCCCn1nc(C(=O)c2cc(Cl)ccc2N)cc1C(=O)OCC
InChIInChI=1S/C17H20ClN3O3/c1-3-5-8-21-15(17(23)24-4-2)10-14(20-21)16(22)12-9-11(18)6-7-13(12)19/h6-7,9-10H,3-5,8,19H2,1-2H3
InChIKeyDOKCLCMXMTYADP-UHFFFAOYSA-N
XLogP3.33
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate (CID 44563875) is ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate is CCCCn1nc(C(=O)c2cc(Cl)ccc2N)cc1C(=O)OCC.
What is the InChIKey of ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate?
The InChIKey is DOKCLCMXMTYADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-5-8-21-15(17(23)24-4-2)10-14(20-21)16(22)12-9-11(18)6-7-13(12)19/h6-7,9-10H,3-5,8,19H2,1-2H3.
What are the key properties of ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate?
ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-5-chlorobenzoyl)-1-butylpyrazole-5-carboxylate is sourced from PubChem (CID 44563875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).