1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone

C12H11ClN2O2 — CID 116792877

IUPAC1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cnn(C)c2)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-8(16)11-4-3-9(5-12(11)13)17-10-6-14-15(2)7-10/h3-7H,1-2H3
InChIKeyUEXLVOWFVQKJEJ-UHFFFAOYSA-N
MW250.69 g/mol
LogP3.07
Rot. Bonds3

About 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone

1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone (PubChem CID 116792877) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone
PubChem CID116792877
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cnn(C)c2)cc1Cl
InChIInChI=1S/C12H11ClN2O2/c1-8(16)11-4-3-9(5-12(11)13)17-10-6-14-15(2)7-10/h3-7H,1-2H3
InChIKeyUEXLVOWFVQKJEJ-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Fluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
CID 116792952
3,5-Difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
CID 116792953
4-(1-Ethylpyrazol-4-yl)oxy-3,5-difluorobenzaldehyde
CID 116801825
3,5-Difluoro-4-(1-propylpyrazol-4-yl)oxybenzaldehyde
CID 116801850
3,5-Difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
CID 116801875
4-[1-(1-Ethoxyethyl)pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde
CID 118685924
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 51075133
(E)-3-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 52643923
1-(3-Fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 72058364
3-(1-Methylpyrazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 75891055
(Z)-1-(3-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 97540020
1-[4-[(1-Ethylpyrazol-4-yl)methoxy]-3-fluorophenyl]ethanone
CID 104235499

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone (CID 116792877) is 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cnn(C)c2)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone?
The InChIKey is UEXLVOWFVQKJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8(16)11-4-3-9(5-12(11)13)17-10-6-14-15(2)7-10/h3-7H,1-2H3.
What are the key properties of 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone?
1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone has a molecular weight of 250.69 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1-methylpyrazol-4-yl)oxyphenyl]ethanone is sourced from PubChem (CID 116792877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).