2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid

C14H16ClN3O2 — CID 114557924

IUPAC2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
SMILESCCn1nccc1CN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-2-18-13(6-7-16-18)9-17(10-14(19)20)12-5-3-4-11(15)8-12/h3-8H,2,9-10H2,1H3,(H,19,20)
InChIKeyRCIYLRLKSWCEOU-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.65
Rot. Bonds6

About 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid

2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid (PubChem CID 114557924) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
PubChem CID114557924
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
SMILESCCn1nccc1CN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-2-18-13(6-7-16-18)9-17(10-14(19)20)12-5-3-4-11(15)8-12/h3-8H,2,9-10H2,1H3,(H,19,20)
InChIKeyRCIYLRLKSWCEOU-UHFFFAOYSA-N
XLogP2.65
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid (CID 114557924) is 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid is CCn1nccc1CN(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid?
The InChIKey is RCIYLRLKSWCEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-2-18-13(6-7-16-18)9-17(10-14(19)20)12-5-3-4-11(15)8-12/h3-8H,2,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid?
2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid has a molecular weight of 293.75 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 114557924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).