4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one

C22H26N4OS — CID 110200155

IUPAC4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(Cc2cn[nH]c2-c2cccs2)CCCCCN1
InChIInChI=1S/C22H26N4OS/c27-21-14-19(17-8-3-1-4-9-17)26(12-6-2-5-11-23-21)16-18-15-24-25-22(18)20-10-7-13-28-20/h1,3-4,7-10,13,15,19H,2,5-6,11-12,14,16H2,(H,23,27)(H,24,25)
InChIKeyIPMNBIDPLRZHFE-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.37
Rot. Bonds4

About 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one

4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one (PubChem CID 110200155) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one.

Molecular Properties

Compound Name4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one
PubChem CID110200155
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one
SMILESO=C1CC(c2ccccc2)N(Cc2cn[nH]c2-c2cccs2)CCCCCN1
InChIInChI=1S/C22H26N4OS/c27-21-14-19(17-8-3-1-4-9-17)26(12-6-2-5-11-23-21)16-18-15-24-25-22(18)20-10-7-13-28-20/h1,3-4,7-10,13,15,19H,2,5-6,11-12,14,16H2,(H,23,27)(H,24,25)
InChIKeyIPMNBIDPLRZHFE-UHFFFAOYSA-N
XLogP4.37
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one?
The IUPAC name of 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one (CID 110200155) is 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one.
What is the SMILES notation for 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one?
The canonical SMILES for 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one is O=C1CC(c2ccccc2)N(Cc2cn[nH]c2-c2cccs2)CCCCCN1.
What is the InChIKey of 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one?
The InChIKey is IPMNBIDPLRZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c27-21-14-19(17-8-3-1-4-9-17)26(12-6-2-5-11-23-21)16-18-15-24-25-22(18)20-10-7-13-28-20/h1,3-4,7-10,13,15,19H,2,5-6,11-12,14,16H2,(H,23,27)(H,24,25).
What are the key properties of 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one?
4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one has a molecular weight of 394.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-1,5-diazecan-2-one is sourced from PubChem (CID 110200155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).