1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea

C17H21FN6O — CID 122566230

IUPAC1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)NCCCc1cnn(C)c1
InChIInChI=1S/C17H21FN6O/c1-23(11-16-21-14-6-5-13(18)8-15(14)22-16)17(25)19-7-3-4-12-9-20-24(2)10-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,25)(H,21,22)
InChIKeyCIUFLJQJJCJVST-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.21
Rot. Bonds6

About 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea

1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 122566230) has the molecular formula C17H21FN6O and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID122566230
Molecular FormulaC17H21FN6O
Molecular Weight344.39 g/mol
Exact Mass344.18
IUPAC Name1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
SMILESCN(Cc1nc2ccc(F)cc2[nH]1)C(=O)NCCCc1cnn(C)c1
InChIInChI=1S/C17H21FN6O/c1-23(11-16-21-14-6-5-13(18)8-15(14)22-16)17(25)19-7-3-4-12-9-20-24(2)10-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,25)(H,21,22)
InChIKeyCIUFLJQJJCJVST-UHFFFAOYSA-N
XLogP2.21
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea (CID 122566230) is 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea is CN(Cc1nc2ccc(F)cc2[nH]1)C(=O)NCCCc1cnn(C)c1.
What is the InChIKey of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is CIUFLJQJJCJVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O/c1-23(11-16-21-14-6-5-13(18)8-15(14)22-16)17(25)19-7-3-4-12-9-20-24(2)10-12/h5-6,8-10H,3-4,7,11H2,1-2H3,(H,19,25)(H,21,22).
What are the key properties of 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea?
1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 344.39 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 122566230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).