4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine

C18H21N3OS — CID 149490979

IUPAC4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine
SMILESC1=C(Cc2cccc(-n3cccn3)c2)SC(N2CCOCC2)C1
InChIInChI=1S/C18H21N3OS/c1-3-15(13-16(4-1)21-8-2-7-19-21)14-17-5-6-18(23-17)20-9-11-22-12-10-20/h1-5,7-8,13,18H,6,9-12,14H2
InChIKeyZFBSQDQOCWFSCN-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.09
Rot. Bonds4

About 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine

4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine (PubChem CID 149490979) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine
PubChem CID149490979
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine
SMILESC1=C(Cc2cccc(-n3cccn3)c2)SC(N2CCOCC2)C1
InChIInChI=1S/C18H21N3OS/c1-3-15(13-16(4-1)21-8-2-7-19-21)14-17-5-6-18(23-17)20-9-11-22-12-10-20/h1-5,7-8,13,18H,6,9-12,14H2
InChIKeyZFBSQDQOCWFSCN-UHFFFAOYSA-N
XLogP3.09
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine (CID 149490979) is 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine is C1=C(Cc2cccc(-n3cccn3)c2)SC(N2CCOCC2)C1.
What is the InChIKey of 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine?
The InChIKey is ZFBSQDQOCWFSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-3-15(13-16(4-1)21-8-2-7-19-21)14-17-5-6-18(23-17)20-9-11-22-12-10-20/h1-5,7-8,13,18H,6,9-12,14H2.
What are the key properties of 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine?
4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine has a molecular weight of 327.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3-pyrazol-1-ylphenyl)methyl]-2,3-dihydrothiophen-2-yl]morpholine is sourced from PubChem (CID 149490979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).