methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate

C19H27N3O3 — CID 110017171

IUPACmethyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(NCc2c(C)nn(CCO)c2C)cc1
InChIInChI=1S/C19H27N3O3/c1-13-17(14(2)22(21-13)10-11-23)12-20-16-8-6-15(7-9-16)19(3,4)18(24)25-5/h6-9,20,23H,10-12H2,1-5H3
InChIKeyAGZACVXVNRKCIL-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.55
Rot. Bonds7

About methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate

methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate (PubChem CID 110017171) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate
PubChem CID110017171
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(NCc2c(C)nn(CCO)c2C)cc1
InChIInChI=1S/C19H27N3O3/c1-13-17(14(2)22(21-13)10-11-23)12-20-16-8-6-15(7-9-16)19(3,4)18(24)25-5/h6-9,20,23H,10-12H2,1-5H3
InChIKeyAGZACVXVNRKCIL-UHFFFAOYSA-N
XLogP2.55
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate (CID 110017171) is methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(NCc2c(C)nn(CCO)c2C)cc1.
What is the InChIKey of methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate?
The InChIKey is AGZACVXVNRKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-17(14(2)22(21-13)10-11-23)12-20-16-8-6-15(7-9-16)19(3,4)18(24)25-5/h6-9,20,23H,10-12H2,1-5H3.
What are the key properties of methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate?
methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate has a molecular weight of 345.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methylamino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 110017171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).