1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid

C16H18ClN3O2 — CID 122046745

IUPAC1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C16H18ClN3O2/c1-10-15(9-19-7-12(8-19)16(21)22)11(2)20(18-10)14-5-3-13(17)4-6-14/h3-6,12H,7-9H2,1-2H3,(H,21,22)
InChIKeyOBMYXYJGAZHNAE-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.66
Rot. Bonds4

About 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid

1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 122046745) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid
PubChem CID122046745
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C16H18ClN3O2/c1-10-15(9-19-7-12(8-19)16(21)22)11(2)20(18-10)14-5-3-13(17)4-6-14/h3-6,12H,7-9H2,1-2H3,(H,21,22)
InChIKeyOBMYXYJGAZHNAE-UHFFFAOYSA-N
XLogP2.66
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-methylpyrrolidin-3-amine
CID 120909833
(3S)-1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 119173627
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
4-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 119238963
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112830572
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 55825023
2-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225106
(1-ethylpiperidin-3-yl) 2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 55755698
2-(4-chlorophenyl)-3-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321841

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid (CID 122046745) is 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid is Cc1nn(-c2ccc(Cl)cc2)c(C)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is OBMYXYJGAZHNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-10-15(9-19-7-12(8-19)16(21)22)11(2)20(18-10)14-5-3-13(17)4-6-14/h3-6,12H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid?
1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 319.79 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).