methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate

C13H14ClN3O2 — CID 104825017

IUPACmethyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1Cn1cc(Cl)c(C)n1
InChIInChI=1S/C13H14ClN3O2/c1-8-10(14)7-17(16-8)6-9-4-3-5-11(15)12(9)13(18)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyPFBSILCBVNITAO-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.26
Rot. Bonds3

About methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate

methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate (PubChem CID 104825017) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
PubChem CID104825017
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Namemethyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1Cn1cc(Cl)c(C)n1
InChIInChI=1S/C13H14ClN3O2/c1-8-10(14)7-17(16-8)6-9-4-3-5-11(15)12(9)13(18)19-2/h3-5,7H,6,15H2,1-2H3
InChIKeyPFBSILCBVNITAO-UHFFFAOYSA-N
XLogP2.26
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.26
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

methyl 4-amino-1-[(2-chlorophenyl)methyl]pyrazole-3-carboxylate
CID 107344600
methyl 3-bromo-4-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate
CID 102766237
methyl 2-amino-6-[(2-chlorophenyl)methoxymethyl]benzoate
CID 104825360
[3-[(4-chloro-3-methylpyrazol-1-yl)methyl]-2-fluorophenyl]methanamine
CID 107113900
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 2-amino-6-[(4-methyl-2-oxo-1,3-thiazol-3-yl)methyl]benzoate
CID 104824928
methyl 2-amino-6-[(2-chloro-6-fluorophenoxy)methyl]benzoate
CID 104825565
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 19521057
methyl 2-amino-6-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 113457440
methyl 2-amino-6-[(3-chlorophenoxy)methyl]benzoate
CID 104825327
methyl 4-amino-1-[(2,3-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344693
methyl 2-amino-6-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 104824888

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate (CID 104825017) is methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate is COC(=O)c1c(N)cccc1Cn1cc(Cl)c(C)n1.
What is the InChIKey of methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
The InChIKey is PFBSILCBVNITAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-8-10(14)7-17(16-8)6-9-4-3-5-11(15)12(9)13(18)19-2/h3-5,7H,6,15H2,1-2H3.
What are the key properties of methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate?
methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate has a molecular weight of 279.73 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[(4-chloro-3-methylpyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 104825017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).