1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one

C16H19ClN2O2 — CID 105135461

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)CCc1ccccc1C
InChIInChI=1S/C16H19ClN2O2/c1-12-5-3-4-6-13(12)7-8-15(20)16-14(17)11-18-19(16)9-10-21-2/h3-6,11H,7-10H2,1-2H3
InChIKeyXQXRMLNSXHDLBK-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 105135461) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID105135461
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)CCc1ccccc1C
InChIInChI=1S/C16H19ClN2O2/c1-12-5-3-4-6-13(12)7-8-15(20)16-14(17)11-18-19(16)9-10-21-2/h3-6,11H,7-10H2,1-2H3
InChIKeyXQXRMLNSXHDLBK-UHFFFAOYSA-N
XLogP3.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1-propan-2-ylpyrazol-5-yl)-3-(2-methylphenyl)propan-1-one
CID 105130702
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenoxyethanone
CID 114639797
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-chloro-3-methylphenyl)methanone
CID 115815257
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-phenylcyclopropyl)methanone
CID 114640014
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone
CID 115815289
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-bromophenyl)ethanone
CID 114639902
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one
CID 115815317

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one (CID 105135461) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one is COCCn1ncc(Cl)c1C(=O)CCc1ccccc1C.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is XQXRMLNSXHDLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-12-5-3-4-6-13(12)7-8-15(20)16-14(17)11-18-19(16)9-10-21-2/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 306.79 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 105135461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).