1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone

C15H18ClN3O2 — CID 116541100

IUPAC1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
SMILESCCc1nn(C)c(COc2ccc(N)cc2C(C)=O)c1Cl
InChIInChI=1S/C15H18ClN3O2/c1-4-12-15(16)13(19(3)18-12)8-21-14-6-5-10(17)7-11(14)9(2)20/h5-7H,4,8,17H2,1-3H3
InChIKeyRTXGWZPCHWKBJK-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.00
Rot. Bonds5

About 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone

1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone (PubChem CID 116541100) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
PubChem CID116541100
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone
SMILESCCc1nn(C)c(COc2ccc(N)cc2C(C)=O)c1Cl
InChIInChI=1S/C15H18ClN3O2/c1-4-12-15(16)13(19(3)18-12)8-21-14-6-5-10(17)7-11(14)9(2)20/h5-7H,4,8,17H2,1-3H3
InChIKeyRTXGWZPCHWKBJK-UHFFFAOYSA-N
XLogP3.00
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.00
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

4-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 106954926
2-amino-5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoic acid
CID 107076819
1-[5-amino-2-[(2,6-dichlorophenyl)methoxy]phenyl]ethanone
CID 116541044
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
1-[5-amino-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanone
CID 103046263
(1S)-1-[2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-4-methylphenyl]ethanol
CID 79025830
2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 114322970
1-[5-amino-2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanone
CID 116540975
5-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]pyridine-2-carboxylic acid
CID 79794426
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoate
CID 106955798
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
CID 81499785
2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]-3-fluoroaniline
CID 104831258

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone?
The IUPAC name of 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone (CID 116541100) is 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone is CCc1nn(C)c(COc2ccc(N)cc2C(C)=O)c1Cl.
What is the InChIKey of 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone?
The InChIKey is RTXGWZPCHWKBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-4-12-15(16)13(19(3)18-12)8-21-14-6-5-10(17)7-11(14)9(2)20/h5-7H,4,8,17H2,1-3H3.
What are the key properties of 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone?
1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone has a molecular weight of 307.78 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]ethanone is sourced from PubChem (CID 116541100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).