1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one

C16H19BrN2O2 — CID 115495376

IUPAC1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one
SMILESCCn1nc(C)c(Br)c1COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C16H19BrN2O2/c1-4-19-15(16(17)12(3)18-19)10-21-14-7-5-13(6-8-14)9-11(2)20/h5-8H,4,9-10H2,1-3H3
InChIKeyQTVDEKNLCXPSBF-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one

1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one (PubChem CID 115495376) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one
PubChem CID115495376
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one
SMILESCCn1nc(C)c(Br)c1COc1ccc(CC(C)=O)cc1
InChIInChI=1S/C16H19BrN2O2/c1-4-19-15(16(17)12(3)18-19)10-21-14-7-5-13(6-8-14)9-11(2)20/h5-8H,4,9-10H2,1-3H3
InChIKeyQTVDEKNLCXPSBF-UHFFFAOYSA-N
XLogP3.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-(bromomethyl)pyridine
CID 79799948
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2,3-dihydroinden-1-one
CID 107684157
5-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-methoxyaniline
CID 103201314
(1R)-1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-fluorophenyl]ethanol
CID 107720247
1-[4-[(3-ethylimidazol-4-yl)methoxy]phenyl]propan-2-one
CID 113323069
1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-2-fluorophenyl]ethanamine
CID 107715669
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-methylpyrimidin-4-yl)ethanone
CID 115529670
[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-5-fluorophenyl]methanol
CID 107698635
(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl 5-aminopyridine-2-carboxylate
CID 81315976
1-[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952144
1-[4-(ethoxymethoxy)phenyl]propan-2-one
CID 115495404
1-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]propan-2-one
CID 115495234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one?
The IUPAC name of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one (CID 115495376) is 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one.
What is the SMILES notation for 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one?
The canonical SMILES for 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one is CCn1nc(C)c(Br)c1COc1ccc(CC(C)=O)cc1.
What is the InChIKey of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one?
The InChIKey is QTVDEKNLCXPSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-4-19-15(16(17)12(3)18-19)10-21-14-7-5-13(6-8-14)9-11(2)20/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one?
1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one has a molecular weight of 351.24 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]phenyl]propan-2-one is sourced from PubChem (CID 115495376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).