1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea

C13H17ClN4OS — CID 51084476

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
SMILESCC(Cn1cccn1)NC(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN4OS/c1-10(9-18-8-2-6-16-18)17-13(19)15-7-5-11-3-4-12(14)20-11/h2-4,6,8,10H,5,7,9H2,1H3,(H2,15,17,19)
InChIKeyLJWBZOUGWZAPHW-UHFFFAOYSA-N
MW312.83 g/mol
LogP2.53
Rot. Bonds6

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea (PubChem CID 51084476) has the molecular formula C13H17ClN4OS and a molecular weight of 312.83 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
PubChem CID51084476
Molecular FormulaC13H17ClN4OS
Molecular Weight312.83 g/mol
Exact Mass312.08
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea
SMILESCC(Cn1cccn1)NC(=O)NCCc1ccc(Cl)s1
InChIInChI=1S/C13H17ClN4OS/c1-10(9-18-8-2-6-16-18)17-13(19)15-7-5-11-3-4-12(14)20-11/h2-4,6,8,10H,5,7,9H2,1H3,(H2,15,17,19)
InChIKeyLJWBZOUGWZAPHW-UHFFFAOYSA-N
XLogP2.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.83
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea (CID 51084476) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea is CC(Cn1cccn1)NC(=O)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
The InChIKey is LJWBZOUGWZAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS/c1-10(9-18-8-2-6-16-18)17-13(19)15-7-5-11-3-4-12(14)20-11/h2-4,6,8,10H,5,7,9H2,1H3,(H2,15,17,19).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea has a molecular weight of 312.83 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-pyrazol-1-ylpropan-2-yl)urea is sourced from PubChem (CID 51084476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).