methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate

C20H17N3O2 — CID 70690937

IUPACmethyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n[nH]1
InChIInChI=1S/C20H17N3O2/c1-25-20(24)18-11-17(21-22-18)16-13-23(12-14-7-3-2-4-8-14)19-10-6-5-9-15(16)19/h2-11,13H,12H2,1H3,(H,21,22)
InChIKeyUGSLTXDALPGIBI-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.87
Rot. Bonds4

About methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate

methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate (PubChem CID 70690937) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate
PubChem CID70690937
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Namemethyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n[nH]1
InChIInChI=1S/C20H17N3O2/c1-25-20(24)18-11-17(21-22-18)16-13-23(12-14-7-3-2-4-8-14)19-10-6-5-9-15(16)19/h2-11,13H,12H2,1H3,(H,21,22)
InChIKeyUGSLTXDALPGIBI-UHFFFAOYSA-N
XLogP3.87
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate (CID 70690937) is methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate is COC(=O)c1cc(-c2cn(Cc3ccccc3)c3ccccc23)n[nH]1.
What is the InChIKey of methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is UGSLTXDALPGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-25-20(24)18-11-17(21-22-18)16-13-23(12-14-7-3-2-4-8-14)19-10-6-5-9-15(16)19/h2-11,13H,12H2,1H3,(H,21,22).
What are the key properties of methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate?
methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 331.38 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzylindol-3-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 70690937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).