methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C17H21N3O3 — CID 86818960

IUPACmethyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H21N3O3/c1-23-17(22)16-7-15(21)12-19(16)9-14-8-18-20(11-14)10-13-5-3-2-4-6-13/h2-6,8,11,15-16,21H,7,9-10,12H2,1H3
InChIKeyJTVJLTIQLNRUFU-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.04
Rot. Bonds5

About methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 86818960) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID86818960
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C17H21N3O3/c1-23-17(22)16-7-15(21)12-19(16)9-14-8-18-20(11-14)10-13-5-3-2-4-6-13/h2-6,8,11,15-16,21H,7,9-10,12H2,1H3
InChIKeyJTVJLTIQLNRUFU-UHFFFAOYSA-N
XLogP1.04
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 86818960) is methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is JTVJLTIQLNRUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-23-17(22)16-7-15(21)12-19(16)9-14-8-18-20(11-14)10-13-5-3-2-4-6-13/h2-6,8,11,15-16,21H,7,9-10,12H2,1H3.
What are the key properties of methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-benzylpyrazol-4-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 86818960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).