(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate

C14H16ClN3O2 — CID 82787475

IUPAC(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
SMILESCCc1cc(COC(=O)c2ccc(N)c(Cl)c2)n(C)n1
InChIInChI=1S/C14H16ClN3O2/c1-3-10-7-11(18(2)17-10)8-20-14(19)9-4-5-13(16)12(15)6-9/h4-7H,3,8,16H2,1-2H3
InChIKeyRLOZKOLXLLRZDG-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.58
Rot. Bonds4

About (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate

(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate (PubChem CID 82787475) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
PubChem CID82787475
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate
SMILESCCc1cc(COC(=O)c2ccc(N)c(Cl)c2)n(C)n1
InChIInChI=1S/C14H16ClN3O2/c1-3-10-7-11(18(2)17-10)8-20-14(19)9-4-5-13(16)12(15)6-9/h4-7H,3,8,16H2,1-2H3
InChIKeyRLOZKOLXLLRZDG-UHFFFAOYSA-N
XLogP2.58
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.58
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

(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-2,5-difluorobenzoate
CID 104700346
1-(3,4-dichlorophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 81491473
(2-ethyl-1,2,4-triazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786378
(4-chlorophenyl)methyl 4-amino-3-chlorobenzoate
CID 64687569
4-methoxybutyl 4-amino-3-chlorobenzoate
CID 104648957
1-(3-amino-4-methylphenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116550975
(4-methyl-1,2,5-oxadiazol-3-yl)methyl 4-amino-3-chlorobenzoate
CID 82786561
3-chloro-4-(3,5-diethylpyrazol-1-yl)benzamide
CID 82700552
(2-methoxy-5-methylphenyl)methyl 4-amino-3-chlorobenzoate
CID 78996965
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoate
CID 106955798
(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
CID 115936069
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate (CID 82787475) is (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate is CCc1cc(COC(=O)c2ccc(N)c(Cl)c2)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate?
The InChIKey is RLOZKOLXLLRZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-10-7-11(18(2)17-10)8-20-14(19)9-4-5-13(16)12(15)6-9/h4-7H,3,8,16H2,1-2H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate?
(3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate has a molecular weight of 293.75 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl)methyl 4-amino-3-chlorobenzoate is sourced from PubChem (CID 82787475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).