1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea

C15H19N5OS — CID 3860221

IUPAC1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESN#CCCCCn1cc(NC(=O)NCCc2cccs2)cn1
InChIInChI=1S/C15H19N5OS/c16-7-2-1-3-9-20-12-13(11-18-20)19-15(21)17-8-6-14-5-4-10-22-14/h4-5,10-12H,1-3,6,8-9H2,(H2,17,19,21)
InChIKeyPCGAVAXFGNQAJZ-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.00
Rot. Bonds8

About 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea

1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3860221) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID3860221
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESN#CCCCCn1cc(NC(=O)NCCc2cccs2)cn1
InChIInChI=1S/C15H19N5OS/c16-7-2-1-3-9-20-12-13(11-18-20)19-15(21)17-8-6-14-5-4-10-22-14/h4-5,10-12H,1-3,6,8-9H2,(H2,17,19,21)
InChIKeyPCGAVAXFGNQAJZ-UHFFFAOYSA-N
XLogP3.00
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea (CID 3860221) is 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea is N#CCCCCn1cc(NC(=O)NCCc2cccs2)cn1.
What is the InChIKey of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is PCGAVAXFGNQAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS/c16-7-2-1-3-9-20-12-13(11-18-20)19-15(21)17-8-6-14-5-4-10-22-14/h4-5,10-12H,1-3,6,8-9H2,(H2,17,19,21).
What are the key properties of 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea?
1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 317.42 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanobutyl)pyrazol-4-yl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3860221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).