(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate

C15H18ClN3O2 — CID 115936069

IUPAC(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
SMILESCCc1cc(COC(=O)c2cccc(N)c2Cl)n(CC)n1
InChIInChI=1S/C15H18ClN3O2/c1-3-10-8-11(19(4-2)18-10)9-21-15(20)12-6-5-7-13(17)14(12)16/h5-8H,3-4,9,17H2,1-2H3
InChIKeyIEFAHIIQFWWWRA-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.06
Rot. Bonds5

About (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate

(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate (PubChem CID 115936069) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
PubChem CID115936069
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
SMILESCCc1cc(COC(=O)c2cccc(N)c2Cl)n(CC)n1
InChIInChI=1S/C15H18ClN3O2/c1-3-10-8-11(19(4-2)18-10)9-21-15(20)12-6-5-7-13(17)14(12)16/h5-8H,3-4,9,17H2,1-2H3
InChIKeyIEFAHIIQFWWWRA-UHFFFAOYSA-N
XLogP3.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.06
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

(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 115936068
2-amino-6-[(1,3-diethylpyrazol-5-yl)methoxy]benzoic acid
CID 107341422
(4,5-dimethyl-1,2,4-triazol-3-yl)methyl 3-amino-2-chlorobenzoate
CID 112580387
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
CID 82787475
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700346
1-(2-amino-4-methoxyphenyl)-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 116602446

Frequently Asked Questions

What is the IUPAC name of (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate?
The IUPAC name of (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate (CID 115936069) is (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate?
The canonical SMILES for (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate is CCc1cc(COC(=O)c2cccc(N)c2Cl)n(CC)n1.
What is the InChIKey of (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate?
The InChIKey is IEFAHIIQFWWWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-10-8-11(19(4-2)18-10)9-21-15(20)12-6-5-7-13(17)14(12)16/h5-8H,3-4,9,17H2,1-2H3.
What are the key properties of (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate?
(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate has a molecular weight of 307.78 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).