(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate

C14H16ClN3O2 — CID 115936068

IUPAC(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
SMILESCCn1nc(C)cc1COC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-18-10(7-9(2)17-18)8-20-14(19)11-5-4-6-12(16)13(11)15/h4-7H,3,8,16H2,1-2H3
InChIKeyJDUDPDZENNMAOW-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.80
Rot. Bonds4

About (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate

(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate (PubChem CID 115936068) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
PubChem CID115936068
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate
SMILESCCn1nc(C)cc1COC(=O)c1cccc(N)c1Cl
InChIInChI=1S/C14H16ClN3O2/c1-3-18-10(7-9(2)17-18)8-20-14(19)11-5-4-6-12(16)13(11)15/h4-7H,3,8,16H2,1-2H3
InChIKeyJDUDPDZENNMAOW-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

(1,3-diethylpyrazol-5-yl)methyl 3-amino-2-chlorobenzoate
CID 115936069
(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
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
5-[(2,6-dimethylphenoxy)methyl]-1-ethyl-3-methylpyrazole
CID 83057632
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(4-tert-butyl-1,3-thiazol-2-yl)methyl 3-amino-2-chlorobenzoate
CID 115936143

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate?
The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate (CID 115936068) is (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate?
The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate is CCn1nc(C)cc1COC(=O)c1cccc(N)c1Cl.
What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate?
The InChIKey is JDUDPDZENNMAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-3-18-10(7-9(2)17-18)8-20-14(19)11-5-4-6-12(16)13(11)15/h4-7H,3,8,16H2,1-2H3.
What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate?
(2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate has a molecular weight of 293.75 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrazol-3-yl)methyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 115936068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).