1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one

C14H15ClN2O2 — CID 103024384

IUPAC1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one
SMILESCn1nccc1CCC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-17-12(8-9-16-17)4-5-13(18)10-19-14-6-2-11(15)3-7-14/h2-3,6-9H,4-5,10H2,1H3
InChIKeyUNJJMKZQJGIKSS-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.65
Rot. Bonds6

About 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one

1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one (PubChem CID 103024384) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one
PubChem CID103024384
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one
SMILESCn1nccc1CCC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN2O2/c1-17-12(8-9-16-17)4-5-13(18)10-19-14-6-2-11(15)3-7-14/h2-3,6-9H,4-5,10H2,1H3
InChIKeyUNJJMKZQJGIKSS-UHFFFAOYSA-N
XLogP2.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-ol
CID 103027979
4-[(4-chlorophenoxy)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19458304
1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
CID 120530793
2-(4-chlorophenoxy)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19454239
1-(2,2-difluoroethoxy)-5-(2-methylpyrazol-3-yl)pentan-3-one
CID 103147232
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
CID 120977695
1-(4-chlorophenoxy)-5-ethylsulfonylpentan-2-one
CID 105103905
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005996
1-(1-methoxycyclobutyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103558995
1-cyclohexyl-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024333

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one (CID 103024384) is 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one is Cn1nccc1CCC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one?
The InChIKey is UNJJMKZQJGIKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-17-12(8-9-16-17)4-5-13(18)10-19-14-6-2-11(15)3-7-14/h2-3,6-9H,4-5,10H2,1H3.
What are the key properties of 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one?
1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one has a molecular weight of 278.74 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 103024384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).