2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid

C15H16ClN3O4 — CID 136552023

IUPAC2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)cc1)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C15H16ClN3O4/c1-18(15(22)14-12(16)7-17-19(14)2)8-10-3-5-11(6-4-10)23-9-13(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyUEBFXQHJJIKYDK-UHFFFAOYSA-N
MW337.76 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid

2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid (PubChem CID 136552023) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid
PubChem CID136552023
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Name2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)cc1)C(=O)c1c(Cl)cnn1C
InChIInChI=1S/C15H16ClN3O4/c1-18(15(22)14-12(16)7-17-19(14)2)8-10-3-5-11(6-4-10)23-9-13(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyUEBFXQHJJIKYDK-UHFFFAOYSA-N
XLogP1.81
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid
CID 120538073
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
2-[4-[[methyl-[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]phenoxy]acetic acid
CID 120538027
2-[4-[[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]methyl]phenoxy]acetic acid
CID 120538009
2-[4-[[[2-(2-chloro-6-methoxyphenyl)acetyl]-methylamino]methyl]phenoxy]acetic acid
CID 120689902
5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27822859
4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 60978715
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-5-[(4-chlorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19458444
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8862514
2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
3,6-dichloro-N-[(4-ethoxyphenyl)methyl]-N-methylpyridine-2-carboxamide
CID 78780702
2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
CID 91784125

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid (CID 136552023) is 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)cc1)C(=O)c1c(Cl)cnn1C.
What is the InChIKey of 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is UEBFXQHJJIKYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-18(15(22)14-12(16)7-17-19(14)2)8-10-3-5-11(6-4-10)23-9-13(20)21/h3-7H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid?
2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 337.76 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-chloro-1-methylpyrazole-5-carbonyl)-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 136552023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).