ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate

C15H18ClN3O2 — CID 107197109

IUPACethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-n1ccc(C(C)C)n1
InChIInChI=1S/C15H18ClN3O2/c1-4-21-15(20)11-7-10(17)8-12(16)14(11)19-6-5-13(18-19)9(2)3/h5-9H,4,17H2,1-3H3
InChIKeyLZIDVUYSUPMRQN-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.41
Rot. Bonds4

About ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate

ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate (PubChem CID 107197109) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
PubChem CID107197109
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Nameethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(Cl)c1-n1ccc(C(C)C)n1
InChIInChI=1S/C15H18ClN3O2/c1-4-21-15(20)11-7-10(17)8-12(16)14(11)19-6-5-13(18-19)9(2)3/h5-9H,4,17H2,1-3H3
InChIKeyLZIDVUYSUPMRQN-UHFFFAOYSA-N
XLogP3.41
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-(4-carbamoylpyrazol-1-yl)-3-chlorobenzoate
CID 107197136
ethyl 4-amino-3-(3-propan-2-ylpyrazol-1-yl)benzoate
CID 82795971
ethyl 5-amino-3-chloro-2-(4-hydroxypiperidin-1-yl)benzoate
CID 107193389
ethyl 5-amino-3-chloro-2-(4-methylpentan-2-yloxy)benzoate
CID 107197294
ethyl 5-amino-3-chloro-2-(2,2-dimethylpyrrolidin-1-yl)benzoate
CID 107195801
ethyl 5-amino-3-chloro-2-(4-methoxypiperidin-1-yl)benzoate
CID 107193933
3,5-dichloro-4-(3-methylpyrazol-1-yl)aniline
CID 106890917
ethyl 5-amino-3-chloro-2-(4-methylazepan-1-yl)benzoate
CID 107195883
ethyl 5-amino-3-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 107195377
ethyl 5-amino-2-(2-chloropropanoyl)benzoate
CID 134644200
ethyl 5-amino-3-chloro-2-(2-chlorophenyl)sulfanylbenzoate
CID 107198413

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate (CID 107197109) is ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate is CCOC(=O)c1cc(N)cc(Cl)c1-n1ccc(C(C)C)n1.
What is the InChIKey of ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate?
The InChIKey is LZIDVUYSUPMRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-4-21-15(20)11-7-10(17)8-12(16)14(11)19-6-5-13(18-19)9(2)3/h5-9H,4,17H2,1-3H3.
What are the key properties of ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate?
ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate has a molecular weight of 307.78 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-chloro-2-(3-propan-2-ylpyrazol-1-yl)benzoate is sourced from PubChem (CID 107197109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).