(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid

C17H23N3O3 — CID 99959910

IUPAC(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid
SMILESCc1nn(C)cc1CN(C)Cc1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C17H23N3O3/c1-12-15(11-20(4)18-12)10-19(3)9-14-5-7-16(8-6-14)23-13(2)17(21)22/h5-8,11,13H,9-10H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyNAQSBAMRFIURMK-ZDUSSCGKSA-N
MW317.39 g/mol
LogP2.21
Rot. Bonds7

About (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid

(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid (PubChem CID 99959910) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid
PubChem CID99959910
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid
SMILESCc1nn(C)cc1CN(C)Cc1ccc(O[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C17H23N3O3/c1-12-15(11-20(4)18-12)10-19(3)9-14-5-7-16(8-6-14)23-13(2)17(21)22/h5-8,11,13H,9-10H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyNAQSBAMRFIURMK-ZDUSSCGKSA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-(4-methylphenyl)methanamine
CID 22196210
2-[(1,3-dimethylpyrazol-4-yl)methyl-propan-2-ylamino]acetic acid
CID 83095079
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
CID 28768086
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-N-methyl-3-phenylpropanamide
CID 45198535
2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-phenylacetamide
CID 17378441
2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154891942
2-(1,3-dimethylpyrazol-4-yl)-N-ethyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 167827972
N-[(4-fluorophenyl)methyl]-N-methyl-2-(4-methylphenoxy)propanamide
CID 78770345
2-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-N-(4-methylphenyl)acetamide
CID 22196270
2-[4-[[(2,6-dimethyl-3-pyridinyl)methyl-methylamino]methyl]phenoxy]acetic acid
CID 138004182
2-[(4-chlorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478737
2-(4-fluorophenoxy)propanoic acid
CID 3872140

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid (CID 99959910) is (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid is Cc1nn(C)cc1CN(C)Cc1ccc(O[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid?
The InChIKey is NAQSBAMRFIURMK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-15(11-20(4)18-12)10-19(3)9-14-5-7-16(8-6-14)23-13(2)17(21)22/h5-8,11,13H,9-10H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid?
(2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 99959910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).