2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid

C14H16ClN3O2 — CID 106758937

IUPAC2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
SMILESCC(c1ccnn1C)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-10(13-6-7-16-17(13)2)18(9-14(19)20)12-5-3-4-11(15)8-12/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyZNFBEEGYZFJKQJ-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.73
Rot. Bonds5

About 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid

2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid (PubChem CID 106758937) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
PubChem CID106758937
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
SMILESCC(c1ccnn1C)N(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C14H16ClN3O2/c1-10(13-6-7-16-17(13)2)18(9-14(19)20)12-5-3-4-11(15)8-12/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyZNFBEEGYZFJKQJ-UHFFFAOYSA-N
XLogP2.73
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
CID 106758938
2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
2-[carboxymethyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 106758956
2-[3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057847
2-[3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057697
2-[methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 106758914
2-[3-chloro-N-(1-cyclopropylpropyl)anilino]acetic acid
CID 65057499
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
CID 82318339
2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
CID 114557924
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-(N-[(2R)-2-aminopropanoyl]-3-chloroanilino)acetic acid
CID 54996152

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid (CID 106758937) is 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid is CC(c1ccnn1C)N(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
The InChIKey is ZNFBEEGYZFJKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(13-6-7-16-17(13)2)18(9-14(19)20)12-5-3-4-11(15)8-12/h3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid has a molecular weight of 293.75 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid is sourced from PubChem (CID 106758937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).