methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate

C14H17N3O4 — CID 168596031

IUPACmethyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(NCC(O)CO)c2)n[nH]1
InChIInChI=1S/C14H17N3O4/c1-21-14(20)13-6-12(16-17-13)9-3-2-4-10(5-9)15-7-11(19)8-18/h2-6,11,15,18-19H,7-8H2,1H3,(H,16,17)
InChIKeyFTVOJGYIMLHGIS-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.63
Rot. Bonds6

About methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate

methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 168596031) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate
PubChem CID168596031
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(NCC(O)CO)c2)n[nH]1
InChIInChI=1S/C14H17N3O4/c1-21-14(20)13-6-12(16-17-13)9-3-2-4-10(5-9)15-7-11(19)8-18/h2-6,11,15,18-19H,7-8H2,1H3,(H,16,17)
InChIKeyFTVOJGYIMLHGIS-UHFFFAOYSA-N
XLogP0.63
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate (CID 168596031) is methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cccc(NCC(O)CO)c2)n[nH]1.
What is the InChIKey of methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is FTVOJGYIMLHGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-21-14(20)13-6-12(16-17-13)9-3-2-4-10(5-9)15-7-11(19)8-18/h2-6,11,15,18-19H,7-8H2,1H3,(H,16,17).
What are the key properties of methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate?
methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,3-dihydroxypropylamino)phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 168596031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).