1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea

C22H26N4OS — CID 71797480

IUPAC1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1cc(-c2cccs2)n(C2CCCC2)n1
InChIInChI=1S/C22H26N4OS/c27-22(23-13-12-17-7-2-1-3-8-17)24-16-18-15-20(21-11-6-14-28-21)26(25-18)19-9-4-5-10-19/h1-3,6-8,11,14-15,19H,4-5,9-10,12-13,16H2,(H2,23,24,27)
InChIKeyNZQLFCGXHAZSOK-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.77
Rot. Bonds7

About 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea

1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea (PubChem CID 71797480) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea
PubChem CID71797480
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)NCc1cc(-c2cccs2)n(C2CCCC2)n1
InChIInChI=1S/C22H26N4OS/c27-22(23-13-12-17-7-2-1-3-8-17)24-16-18-15-20(21-11-6-14-28-21)26(25-18)19-9-4-5-10-19/h1-3,6-8,11,14-15,19H,4-5,9-10,12-13,16H2,(H2,23,24,27)
InChIKeyNZQLFCGXHAZSOK-UHFFFAOYSA-N
XLogP4.77
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea (CID 71797480) is 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)NCc1cc(-c2cccs2)n(C2CCCC2)n1.
What is the InChIKey of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea?
The InChIKey is NZQLFCGXHAZSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c27-22(23-13-12-17-7-2-1-3-8-17)24-16-18-15-20(21-11-6-14-28-21)26(25-18)19-9-4-5-10-19/h1-3,6-8,11,14-15,19H,4-5,9-10,12-13,16H2,(H2,23,24,27).
What are the key properties of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea?
1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea has a molecular weight of 394.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 71797480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).