2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid

C14H16ClN3O2 — CID 106758938

IUPAC2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
SMILESCC(c1ccnn1C)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2/c1-10(13-7-8-16-17(13)2)18(9-14(19)20)12-5-3-11(15)4-6-12/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyNABDKBUFHJJNPX-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.73
Rot. Bonds5

About 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid

2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid (PubChem CID 106758938) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
PubChem CID106758938
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
SMILESCC(c1ccnn1C)N(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClN3O2/c1-10(13-7-8-16-17(13)2)18(9-14(19)20)12-5-3-11(15)4-6-12/h3-8,10H,9H2,1-2H3,(H,19,20)
InChIKeyNABDKBUFHJJNPX-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-[3-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid
CID 106758937
2-[carboxymethyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 106758956
2-[methyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]acetic acid
CID 106758914
2-(4-chloro-N-(2-methylpyrazole-3-carbonyl)anilino)acetic acid
CID 60826661
2-[N-[1-(4-bromothiophen-2-yl)ethyl]-4-chloroanilino]acetic acid
CID 107355380
(4-chlorophenyl)-(2-methylpyrazol-3-yl)methanol
CID 11550333
2-(4-chloro-N-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]anilino)acetic acid
CID 60833687
2-[ethyl-[1-(2-methylpyrazol-3-yl)ethyl]amino]-2-methylpropanoic acid
CID 106758947
2-(4-chloro-N-(1,5-dimethylpyrazole-4-carbonyl)anilino)acetic acid
CID 60825165
4-(2-methylpyrazol-3-yl)pentan-2-one
CID 64719612
2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid
CID 65059021
2,3-dihydroxy-3-(2-methylpyrazol-3-yl)propanoic acid
CID 170825003

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
The IUPAC name of 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid (CID 106758938) is 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
The canonical SMILES for 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid is CC(c1ccnn1C)N(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
The InChIKey is NABDKBUFHJJNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(13-7-8-16-17(13)2)18(9-14(19)20)12-5-3-11(15)4-6-12/h3-8,10H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid?
2-[4-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-[4-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]anilino]acetic acid is sourced from PubChem (CID 106758938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).