(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid

C14H14ClN3O2 — CID 124851906

IUPAC(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCN1Cc1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClN3O2/c15-11-2-1-3-12(6-11)18-9-10(7-16-18)8-17-5-4-13(17)14(19)20/h1-3,6-7,9,13H,4-5,8H2,(H,19,20)/t13-/m1/s1
InChIKeyTVFGCLZEVLLKBI-CYBMUJFWSA-N
MW291.74 g/mol
LogP2.18
Rot. Bonds4

About (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid

(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid (PubChem CID 124851906) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid
PubChem CID124851906
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCN1Cc1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClN3O2/c15-11-2-1-3-12(6-11)18-9-10(7-16-18)8-17-5-4-13(17)14(19)20/h1-3,6-7,9,13H,4-5,8H2,(H,19,20)/t13-/m1/s1
InChIKeyTVFGCLZEVLLKBI-CYBMUJFWSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid (CID 124851906) is (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid is O=C(O)[C@H]1CCN1Cc1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid?
The InChIKey is TVFGCLZEVLLKBI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-11-2-1-3-12(6-11)18-9-10(7-16-18)8-17-5-4-13(17)14(19)20/h1-3,6-7,9,13H,4-5,8H2,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid?
(2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid has a molecular weight of 291.74 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 124851906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).