1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea

C13H18N4O2S — CID 100723337

IUPAC1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESCOCCn1cc(CNC(=O)NCc2cccs2)cn1
InChIInChI=1S/C13H18N4O2S/c1-19-5-4-17-10-11(8-16-17)7-14-13(18)15-9-12-3-2-6-20-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H2,14,15,18)
InChIKeyMWKVKMPYHNZWMG-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.59
Rot. Bonds7

About 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea

1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 100723337) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID100723337
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESCOCCn1cc(CNC(=O)NCc2cccs2)cn1
InChIInChI=1S/C13H18N4O2S/c1-19-5-4-17-10-11(8-16-17)7-14-13(18)15-9-12-3-2-6-20-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H2,14,15,18)
InChIKeyMWKVKMPYHNZWMG-UHFFFAOYSA-N
XLogP1.59
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea (CID 100723337) is 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea is COCCn1cc(CNC(=O)NCc2cccs2)cn1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is MWKVKMPYHNZWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-19-5-4-17-10-11(8-16-17)7-14-13(18)15-9-12-3-2-6-20-12/h2-3,6,8,10H,4-5,7,9H2,1H3,(H2,14,15,18).
What are the key properties of 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 294.38 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrazol-4-yl]methyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 100723337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).