1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea

C21H27N7O — CID 154797825

IUPAC1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea
SMILESCc1cc(N2CCC(NC(=O)N(C)C(c3ccccc3)c3ncc[nH]3)CC2)n[nH]1
InChIInChI=1S/C21H27N7O/c1-15-14-18(26-25-15)28-12-8-17(9-13-28)24-21(29)27(2)19(20-22-10-11-23-20)16-6-4-3-5-7-16/h3-7,10-11,14,17,19H,8-9,12-13H2,1-2H3,(H,22,23)(H,24,29)(H,25,26)
InChIKeyUITAISBQFSIICX-UHFFFAOYSA-N
MW393.50 g/mol
LogP2.84
Rot. Bonds5

About 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea

1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea (PubChem CID 154797825) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea
PubChem CID154797825
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea
SMILESCc1cc(N2CCC(NC(=O)N(C)C(c3ccccc3)c3ncc[nH]3)CC2)n[nH]1
InChIInChI=1S/C21H27N7O/c1-15-14-18(26-25-15)28-12-8-17(9-13-28)24-21(29)27(2)19(20-22-10-11-23-20)16-6-4-3-5-7-16/h3-7,10-11,14,17,19H,8-9,12-13H2,1-2H3,(H,22,23)(H,24,29)(H,25,26)
InChIKeyUITAISBQFSIICX-UHFFFAOYSA-N
XLogP2.84
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea?
The IUPAC name of 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea (CID 154797825) is 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea is Cc1cc(N2CCC(NC(=O)N(C)C(c3ccccc3)c3ncc[nH]3)CC2)n[nH]1.
What is the InChIKey of 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea?
The InChIKey is UITAISBQFSIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-15-14-18(26-25-15)28-12-8-17(9-13-28)24-21(29)27(2)19(20-22-10-11-23-20)16-6-4-3-5-7-16/h3-7,10-11,14,17,19H,8-9,12-13H2,1-2H3,(H,22,23)(H,24,29)(H,25,26).
What are the key properties of 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea?
1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea has a molecular weight of 393.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1H-imidazol-2-yl(phenyl)methyl]-1-methyl-3-[1-(5-methyl-1H-pyrazol-3-yl)piperidin-4-yl]urea is sourced from PubChem (CID 154797825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).