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

C21H24N4O — CID 27517710

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H24N4O/c1-17-8-10-18(11-9-17)12-22-21(26)24(2)14-20-13-23-25(16-20)15-19-6-4-3-5-7-19/h3-11,13,16H,12,14-15H2,1-2H3,(H,22,26)
InChIKeyDVVLEUYNERNRDK-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.58
Rot. Bonds6

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

1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea (PubChem CID 27517710) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea
PubChem CID27517710
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H24N4O/c1-17-8-10-18(11-9-17)12-22-21(26)24(2)14-20-13-23-25(16-20)15-19-6-4-3-5-7-19/h3-11,13,16H,12,14-15H2,1-2H3,(H,22,26)
InChIKeyDVVLEUYNERNRDK-UHFFFAOYSA-N
XLogP3.58
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea (CID 27517710) is 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
The InChIKey is DVVLEUYNERNRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-17-8-10-18(11-9-17)12-22-21(26)24(2)14-20-13-23-25(16-20)15-19-6-4-3-5-7-19/h3-11,13,16H,12,14-15H2,1-2H3,(H,22,26).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea?
1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-1-methyl-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 27517710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).