(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate

C13H13Cl2N3O2 — CID 115619516

IUPAC(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate
SMILESCc1nn(C)c(Cl)c1COC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C13H13Cl2N3O2/c1-7-9(12(15)18(2)17-7)6-20-13(19)8-4-3-5-10(14)11(8)16/h3-5H,6,16H2,1-2H3
InChIKeyHMVOKOFKGOXCHU-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.97
Rot. Bonds3

About (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate

(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate (PubChem CID 115619516) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate
PubChem CID115619516
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate
SMILESCc1nn(C)c(Cl)c1COC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C13H13Cl2N3O2/c1-7-9(12(15)18(2)17-7)6-20-13(19)8-4-3-5-10(14)11(8)16/h3-5H,6,16H2,1-2H3
InChIKeyHMVOKOFKGOXCHU-UHFFFAOYSA-N
XLogP2.97
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.97
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-chloro-6-fluorophenyl)methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693449
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
CID 114531084
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
CID 115547825
nonyl 2-amino-3-chlorobenzoate
CID 115547766
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 113223262
(1-methylpiperidin-4-yl) 2-amino-3-chlorobenzoate
CID 113333484

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate?
The IUPAC name of (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate (CID 115619516) is (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate?
The canonical SMILES for (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate is Cc1nn(C)c(Cl)c1COC(=O)c1cccc(Cl)c1N.
What is the InChIKey of (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate?
The InChIKey is HMVOKOFKGOXCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-7-9(12(15)18(2)17-7)6-20-13(19)8-4-3-5-10(14)11(8)16/h3-5H,6,16H2,1-2H3.
What are the key properties of (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate?
(5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate has a molecular weight of 314.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1,3-dimethylpyrazol-4-yl)methyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115619516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).