2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid

C15H18ClN3O3 — CID 77080664

IUPAC2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid
SMILESCN(CCn1cccn1)Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C15H18ClN3O3/c1-18(7-8-19-6-2-5-17-19)10-12-9-13(16)3-4-14(12)22-11-15(20)21/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
InChIKeyVQWAYUQMWMCZBZ-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.13
Rot. Bonds8

About 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid (PubChem CID 77080664) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid
PubChem CID77080664
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid
SMILESCN(CCn1cccn1)Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C15H18ClN3O3/c1-18(7-8-19-6-2-5-17-19)10-12-9-13(16)3-4-14(12)22-11-15(20)21/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
InChIKeyVQWAYUQMWMCZBZ-UHFFFAOYSA-N
XLogP2.13
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methanol
CID 54961991
2-[4-chloro-2-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]acetic acid
CID 77096724
2-[2-[[[1-(benzenesulfonyl)pyrrol-3-yl]-methylamino]methyl]-4-chlorophenoxy]acetic acid
CID 174644324
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
2-[4-chloro-2-[[2-(dimethylamino)ethyl-[(5-methyl-1H-imidazol-4-yl)methyl]amino]methyl]phenoxy]acetic acid
CID 135087478
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491520
N-[[5-chloro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 61491521
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
2-[4-chloro-2-[(4-chloro-2-hydroxyphenyl)methyl]phenoxy]acetic acid
CID 69118840
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid (CID 77080664) is 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid is CN(CCn1cccn1)Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid?
The InChIKey is VQWAYUQMWMCZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-18(7-8-19-6-2-5-17-19)10-12-9-13(16)3-4-14(12)22-11-15(20)21/h2-6,9H,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid has a molecular weight of 323.78 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 77080664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).