ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate

C13H13ClN4O3 — CID 107197136

IUPACethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-n1cc(C(N)=O)cn1
InChIInChI=1S/C13H13ClN4O3/c1-2-21-13(20)9-3-8(15)4-10(14)11(9)18-6-7(5-17-18)12(16)19/h3-6H,2,15H2,1H3,(H2,16,19)
InChIKeyRGUSFSVUZRJSHC-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.38
Rot. Bonds4

About ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate

ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate (PubChem CID 107197136) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
PubChem CID107197136
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Nameethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-n1cc(C(N)=O)cn1
InChIInChI=1S/C13H13ClN4O3/c1-2-21-13(20)9-3-8(15)4-10(14)11(9)18-6-7(5-17-18)12(16)19/h3-6H,2,15H2,1H3,(H2,16,19)
InChIKeyRGUSFSVUZRJSHC-UHFFFAOYSA-N
XLogP1.38
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
CID 107197073
ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 107197109
ethyl 1-(4-amino-6-chloro-2-pyridinyl)pyrazole-4-carboxylate
CID 114070657
1-(4-amino-2,6-difluorophenyl)pyrazole-4-carboxamide
CID 64780820
5-amino-3-chloro-2-(4-chloropyrazol-1-yl)benzoic acid
CID 107197071
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
5-amino-3-chloro-2-[4-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 107197120
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate?
The IUPAC name of ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate (CID 107197136) is ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate?
The canonical SMILES for ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate is CCOC(=O)c1cc(N)cc(Cl)c1-n1cc(C(N)=O)cn1.
What is the InChIKey of ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate?
The InChIKey is RGUSFSVUZRJSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-21-13(20)9-3-8(15)4-10(14)11(9)18-6-7(5-17-18)12(16)19/h3-6H,2,15H2,1H3,(H2,16,19).
What are the key properties of ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate?
ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate has a molecular weight of 308.73 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate is sourced from PubChem (CID 107197136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).