1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea

C21H26N4OS — CID 122265009

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea
SMILESCc1cc(C)n(C(CNC(=O)NCCCc2ccccc2)c2cccs2)n1
InChIInChI=1S/C21H26N4OS/c1-16-14-17(2)25(24-16)19(20-11-7-13-27-20)15-23-21(26)22-12-6-10-18-8-4-3-5-9-18/h3-5,7-9,11,13-14,19H,6,10,12,15H2,1-2H3,(H2,22,23,26)
InChIKeyGDZQXEBHKIOMMD-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.08
Rot. Bonds8

About 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea

1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea (PubChem CID 122265009) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea
PubChem CID122265009
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea
SMILESCc1cc(C)n(C(CNC(=O)NCCCc2ccccc2)c2cccs2)n1
InChIInChI=1S/C21H26N4OS/c1-16-14-17(2)25(24-16)19(20-11-7-13-27-20)15-23-21(26)22-12-6-10-18-8-4-3-5-9-18/h3-5,7-9,11,13-14,19H,6,10,12,15H2,1-2H3,(H2,22,23,26)
InChIKeyGDZQXEBHKIOMMD-UHFFFAOYSA-N
XLogP4.08
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylurea
CID 122264987
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-methylphenyl)urea
CID 122244384
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(4-phenylphenyl)acetamide
CID 122264717
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-phenyloxamide
CID 122264911
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(2-ethoxyphenyl)urea
CID 122265012
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-methylphenyl)urea
CID 122264994
N'-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 122264923
3-(2-bromophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]propanamide
CID 122264757
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 122264672
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-N'-(4-methylphenyl)oxamide
CID 122264916
N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzenesulfonamide
CID 122264781
2,5-dichloro-N-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 122264689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea (CID 122265009) is 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea is Cc1cc(C)n(C(CNC(=O)NCCCc2ccccc2)c2cccs2)n1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea?
The InChIKey is GDZQXEBHKIOMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-16-14-17(2)25(24-16)19(20-11-7-13-27-20)15-23-21(26)22-12-6-10-18-8-4-3-5-9-18/h3-5,7-9,11,13-14,19H,6,10,12,15H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea?
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea has a molecular weight of 382.53 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(3-phenylpropyl)urea is sourced from PubChem (CID 122265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).