methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate

C22H18N2O3S — CID 58657204

IUPACmethyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(Cc3cccc(Oc4ccccc4)c3)n2)s1
InChIInChI=1S/C22H18N2O3S/c1-26-22(25)21-11-10-20(28-21)19-12-13-24(23-19)15-16-6-5-9-18(14-16)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyFIDXZRIPLQTUGT-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.24
Rot. Bonds6

About methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate

methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 58657204) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID58657204
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Namemethyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccn(Cc3cccc(Oc4ccccc4)c3)n2)s1
InChIInChI=1S/C22H18N2O3S/c1-26-22(25)21-11-10-20(28-21)19-12-13-24(23-19)15-16-6-5-9-18(14-16)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeyFIDXZRIPLQTUGT-UHFFFAOYSA-N
XLogP5.24
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate (CID 58657204) is methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccn(Cc3cccc(Oc4ccccc4)c3)n2)s1.
What is the InChIKey of methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is FIDXZRIPLQTUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-26-22(25)21-11-10-20(28-21)19-12-13-24(23-19)15-16-6-5-9-18(14-16)27-17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate?
methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(3-phenoxyphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 58657204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).