1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea

C22H26N4O2 — CID 86996184

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea
SMILESCCOCc1ccc(CNC(=O)NCc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H26N4O2/c1-2-28-17-20-10-8-18(9-11-20)12-23-22(27)24-13-21-14-25-26(16-21)15-19-6-4-3-5-7-19/h3-11,14,16H,2,12-13,15,17H2,1H3,(H2,23,24,27)
InChIKeyJSFWIZOBPROFNI-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.47
Rot. Bonds9

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea

1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea (PubChem CID 86996184) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea
PubChem CID86996184
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea
SMILESCCOCc1ccc(CNC(=O)NCc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H26N4O2/c1-2-28-17-20-10-8-18(9-11-20)12-23-22(27)24-13-21-14-25-26(16-21)15-19-6-4-3-5-7-19/h3-11,14,16H,2,12-13,15,17H2,1H3,(H2,23,24,27)
InChIKeyJSFWIZOBPROFNI-UHFFFAOYSA-N
XLogP3.47
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea (CID 86996184) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea is CCOCc1ccc(CNC(=O)NCc2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea?
The InChIKey is JSFWIZOBPROFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-2-28-17-20-10-8-18(9-11-20)12-23-22(27)24-13-21-14-25-26(16-21)15-19-6-4-3-5-7-19/h3-11,14,16H,2,12-13,15,17H2,1H3,(H2,23,24,27).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea has a molecular weight of 378.48 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 86996184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).