2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid

C16H21N3O3 — CID 77079828

IUPAC2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid
SMILESCc1n[nH]c(C)c1CN(C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H21N3O3/c1-11-15(12(2)18-17-11)9-19(3)8-13-4-6-14(7-5-13)22-10-16(20)21/h4-7H,8-10H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyGGRTUTNOAADUSC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.12
Rot. Bonds7

About 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid

2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid (PubChem CID 77079828) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid
PubChem CID77079828
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid
SMILESCc1n[nH]c(C)c1CN(C)Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C16H21N3O3/c1-11-15(12(2)18-17-11)9-19(3)8-13-4-6-14(7-5-13)22-10-16(20)21/h4-7H,8-10H2,1-3H3,(H,17,18)(H,20,21)
InChIKeyGGRTUTNOAADUSC-UHFFFAOYSA-N
XLogP2.12
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
CID 138004182
2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
4-[[4-(2-amino-2-oxoethoxy)phenyl]methyl-methylamino]butanoic acid
CID 65068126
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
2-[4-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77091308
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]butan-2-ol
CID 115883095
2-[4-[[2-aminoethyl(methyl)amino]methyl]phenoxy]acetamide
CID 62682748
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxyphenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 171321207
2-[4-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)butanoyl-methylamino]methyl]phenoxy]acetic acid
CID 120538107
2-[4-[[methyl-(1-methylpyrrolidin-3-yl)amino]methyl]phenoxy]acetic acid
CID 91784125
3-[methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propanoic acid
CID 119911946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid (CID 77079828) is 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid is Cc1n[nH]c(C)c1CN(C)Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid?
The InChIKey is GGRTUTNOAADUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-15(12(2)18-17-11)9-19(3)8-13-4-6-14(7-5-13)22-10-16(20)21/h4-7H,8-10H2,1-3H3,(H,17,18)(H,20,21).
What are the key properties of 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid?
2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 77079828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).