2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate

C13H13Cl2N3O2 — CID 103720457

IUPAC2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
SMILESCn1cc(CCOC(=O)c2cc(N)cc(Cl)c2Cl)cn1
InChIInChI=1S/C13H13Cl2N3O2/c1-18-7-8(6-17-18)2-3-20-13(19)10-4-9(16)5-11(14)12(10)15/h4-7H,2-3,16H2,1H3
InChIKeyULRBOAYSRHSJAX-UHFFFAOYSA-N
MW314.17 g/mol
LogP2.71
Rot. Bonds4

About 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate

2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate (PubChem CID 103720457) has the molecular formula C13H13Cl2N3O2 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
PubChem CID103720457
Molecular FormulaC13H13Cl2N3O2
Molecular Weight314.17 g/mol
Exact Mass313.04
IUPAC Name2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate
SMILESCn1cc(CCOC(=O)c2cc(N)cc(Cl)c2Cl)cn1
InChIInChI=1S/C13H13Cl2N3O2/c1-18-7-8(6-17-18)2-3-20-13(19)10-4-9(16)5-11(14)12(10)15/h4-7H,2-3,16H2,1H3
InChIKeyULRBOAYSRHSJAX-UHFFFAOYSA-N
XLogP2.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 52.71
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

5-amino-2,3-dichloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 107184699
5-amino-2,3-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 107184567
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246
5-amino-2,3-dichloro-N-(1-methylpyrazol-4-yl)benzamide
CID 107183626
2-(1-methylpyrazol-4-yl)ethyl 2,3,5,6-tetrafluorobenzoate
CID 75494549
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119
2-(1-methylpyrazol-4-yl)ethyl 4-bromo-2,6-difluorobenzoate
CID 75512837
3,5-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999366
[3-(ethylamino)-3-oxopropyl] 5-amino-2,3-dichlorobenzoate
CID 107199189
3-amino-4,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61349240
2-ethylbutyl 5-amino-2,3-dichlorobenzoate
CID 107199210
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate (CID 103720457) is 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate is Cn1cc(CCOC(=O)c2cc(N)cc(Cl)c2Cl)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is ULRBOAYSRHSJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O2/c1-18-7-8(6-17-18)2-3-20-13(19)10-4-9(16)5-11(14)12(10)15/h4-7H,2-3,16H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate?
2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 314.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)ethyl 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 103720457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).