1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one

C12H15ClN2O3 — CID 91740108

IUPAC1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
SMILESCOc1ccc(N2CC(C)(CO)C(=O)N2)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-12(7-16)6-15(14-11(12)17)8-3-4-10(18-2)9(13)5-8/h3-5,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyBABHJTITPFSATE-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.20
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one

1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one (PubChem CID 91740108) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
PubChem CID91740108
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one
SMILESCOc1ccc(N2CC(C)(CO)C(=O)N2)cc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-12(7-16)6-15(14-11(12)17)8-3-4-10(18-2)9(13)5-8/h3-5,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyBABHJTITPFSATE-UHFFFAOYSA-N
XLogP1.20
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-5,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 115946399
1-(3-chloro-4-methoxyphenyl)imidazolidine-2,4-dione
CID 112724158
1-(3-chloro-4-methoxyphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82482397
1-(3-chloro-4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 62404842
1-(3-chloro-4-methoxyphenyl)-3-cyclopropyl-3-methylpiperazine
CID 64924494
1-(3-chloro-4-methoxyphenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598991
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63608368
1-(3-chloro-4-methoxyphenyl)-5-cyclopropyl-2-ethyl-5-methylpiperazine
CID 64935659
1-(3-chloro-4-methoxyphenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 117022263
2-(3-chloro-4-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 117003011
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one (CID 91740108) is 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one is COc1ccc(N2CC(C)(CO)C(=O)N2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
The InChIKey is BABHJTITPFSATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-12(7-16)6-15(14-11(12)17)8-3-4-10(18-2)9(13)5-8/h3-5,16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one?
1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one has a molecular weight of 270.72 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-4-(hydroxymethyl)-4-methylpyrazolidin-3-one is sourced from PubChem (CID 91740108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).