1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

C17H20N6O — CID 86831480

IUPAC1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCc2cccc(Cn3ccnc3)c2)cn1
InChIInChI=1S/C17H20N6O/c1-22-11-16(10-21-22)9-20-17(24)19-8-14-3-2-4-15(7-14)12-23-6-5-18-13-23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,19,20,24)
InChIKeyYSSCAJGVGKFYPH-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.66
Rot. Bonds6

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 86831480) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID86831480
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCn1cc(CNC(=O)NCc2cccc(Cn3ccnc3)c2)cn1
InChIInChI=1S/C17H20N6O/c1-22-11-16(10-21-22)9-20-17(24)19-8-14-3-2-4-15(7-14)12-23-6-5-18-13-23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,19,20,24)
InChIKeyYSSCAJGVGKFYPH-UHFFFAOYSA-N
XLogP1.66
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 55747958
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740618
4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
CID 55924073
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740617
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
CID 86871548
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738084
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
(4R)-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 94144419
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 99823873

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea (CID 86831480) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is Cn1cc(CNC(=O)NCc2cccc(Cn3ccnc3)c2)cn1.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is YSSCAJGVGKFYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-22-11-16(10-21-22)9-20-17(24)19-8-14-3-2-4-15(7-14)12-23-6-5-18-13-23/h2-7,10-11,13H,8-9,12H2,1H3,(H2,19,20,24).
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea?
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 324.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 86831480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).