methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate

C15H19N3O3 — CID 64830787

IUPACmethyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate
SMILESCOC(=O)C(NCc1cnn(CCO)c1)c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-21-15(20)14(13-5-3-2-4-6-13)16-9-12-10-17-18(11-12)7-8-19/h2-6,10-11,14,16,19H,7-9H2,1H3
InChIKeyXPFDOHAELCJXDM-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.88
Rot. Bonds7

About methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate

methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate (PubChem CID 64830787) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate
PubChem CID64830787
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Namemethyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate
SMILESCOC(=O)C(NCc1cnn(CCO)c1)c1ccccc1
InChIInChI=1S/C15H19N3O3/c1-21-15(20)14(13-5-3-2-4-6-13)16-9-12-10-17-18(11-12)7-8-19/h2-6,10-11,14,16,19H,7-9H2,1H3
InChIKeyXPFDOHAELCJXDM-UHFFFAOYSA-N
XLogP0.88
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(1-ethylpyrazol-4-yl)methylamino]-2-phenylacetate
CID 62128125
(2R)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetic acid
CID 122037992
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl (2S)-2-[[3-[[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]methyl]phenyl]methylamino]-2-phenylacetate
CID 24762008
2-[4-[[1-(2-methoxyphenyl)propylamino]methyl]pyrazol-1-yl]ethanol
CID 64829572
(2S)-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-3-phenylpropan-1-ol
CID 107862327
methyl 2-[(2-methylpyrazol-3-yl)methylamino]-2-phenylacetate
CID 62108958
methyl 2-[(1-ethylpyrrol-3-yl)methylamino]-2-phenylacetate
CID 66415576
(3R)-3-[[1-(2-methoxyethyl)pyrazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropanoic acid
CID 171359065
methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
CID 97223127
2-[4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]pyrazol-1-yl]ethanol
CID 81363715
methyl (2S,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
CID 97223126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate (CID 64830787) is methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate is COC(=O)C(NCc1cnn(CCO)c1)c1ccccc1.
What is the InChIKey of methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate?
The InChIKey is XPFDOHAELCJXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-15(20)14(13-5-3-2-4-6-13)16-9-12-10-17-18(11-12)7-8-19/h2-6,10-11,14,16,19H,7-9H2,1H3.
What are the key properties of methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate?
methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate has a molecular weight of 289.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-2-phenylacetate is sourced from PubChem (CID 64830787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).