2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid

C15H18ClN3O2 — CID 64771145

IUPAC2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid
SMILESCC(C)n1ccc(CN(CC(=O)O)c2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClN3O2/c1-11(2)19-7-6-13(17-19)9-18(10-15(20)21)14-5-3-4-12(16)8-14/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyRMKIICVBQWBEKZ-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.21
Rot. Bonds6

About 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid

2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid (PubChem CID 64771145) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid
PubChem CID64771145
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid
SMILESCC(C)n1ccc(CN(CC(=O)O)c2cccc(Cl)c2)n1
InChIInChI=1S/C15H18ClN3O2/c1-11(2)19-7-6-13(17-19)9-18(10-15(20)21)14-5-3-4-12(16)8-14/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyRMKIICVBQWBEKZ-UHFFFAOYSA-N
XLogP3.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
CID 114557924
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-[N-[(3-bromofuran-2-yl)methyl]-3-chloroanilino]acetic acid
CID 106889515
2-[cyclopropyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]acetic acid
CID 64771325
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid
CID 60834804
2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
CID 61492761
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid (CID 64771145) is 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid is CC(C)n1ccc(CN(CC(=O)O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid?
The InChIKey is RMKIICVBQWBEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-11(2)19-7-6-13(17-19)9-18(10-15(20)21)14-5-3-4-12(16)8-14/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid?
2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid has a molecular weight of 307.78 g/mol, XLogP of 3.21, 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-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 64771145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).