2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid

C18H18ClN3O3 — CID 72673834

IUPAC2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NC1CC(c2ccc(Cl)cc2)NN1
InChIInChI=1S/C18H18ClN3O3/c19-13-7-5-11(6-8-13)15-10-16(22-21-15)20-17(23)9-12-3-1-2-4-14(12)18(24)25/h1-8,15-16,21-22H,9-10H2,(H,20,23)(H,24,25)
InChIKeyFJNKKKAOFUIESR-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.26
Rot. Bonds5

About 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid

2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 72673834) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID72673834
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NC1CC(c2ccc(Cl)cc2)NN1
InChIInChI=1S/C18H18ClN3O3/c19-13-7-5-11(6-8-13)15-10-16(22-21-15)20-17(23)9-12-3-1-2-4-14(12)18(24)25/h1-8,15-16,21-22H,9-10H2,(H,20,23)(H,24,25)
InChIKeyFJNKKKAOFUIESR-UHFFFAOYSA-N
XLogP2.26
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid (CID 72673834) is 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)NC1CC(c2ccc(Cl)cc2)NN1.
What is the InChIKey of 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is FJNKKKAOFUIESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-13-7-5-11(6-8-13)15-10-16(22-21-15)20-17(23)9-12-3-1-2-4-14(12)18(24)25/h1-8,15-16,21-22H,9-10H2,(H,20,23)(H,24,25).
What are the key properties of 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid?
2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 359.81 g/mol, XLogP of 2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-chlorophenyl)pyrazolidin-3-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 72673834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).