3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C17H24N4O2 — CID 111456188

IUPAC3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H24N4O2/c1-20(12-14-11-18-21(2)13-14)17(23)19-16(9-6-10-22)15-7-4-3-5-8-15/h3-5,7-8,11,13,16,22H,6,9-10,12H2,1-2H3,(H,19,23)
InChIKeyGVCQAFBCOFBTOM-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.08
Rot. Bonds7

About 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 111456188) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID111456188
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)NC(CCCO)c1ccccc1
InChIInChI=1S/C17H24N4O2/c1-20(12-14-11-18-21(2)13-14)17(23)19-16(9-6-10-22)15-7-4-3-5-8-15/h3-5,7-8,11,13,16,22H,6,9-10,12H2,1-2H3,(H,19,23)
InChIKeyGVCQAFBCOFBTOM-UHFFFAOYSA-N
XLogP2.08
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-[(1R)-2-methyl-1-phenylpropyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 30302557
N-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 51266478
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
3-[1-(2-methoxyphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 75459929
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
1-cyclobutyl-3-(4-hydroxy-1-phenylbutyl)-1-methylurea
CID 111506861
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1R)-2-methyl-1-thiophen-2-ylpropyl]urea
CID 95129803
3-(1-methylpyrazol-4-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 94580103
4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201149
3-[1-(4-ethylsulfanylphenyl)ethyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 56825761
1-(2-methylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrazol-1-ylethyl]urea
CID 126433746
2-amino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119834031

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 111456188) is 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is CN(Cc1cnn(C)c1)C(=O)NC(CCCO)c1ccccc1.
What is the InChIKey of 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is GVCQAFBCOFBTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-20(12-14-11-18-21(2)13-14)17(23)19-16(9-6-10-22)15-7-4-3-5-8-15/h3-5,7-8,11,13,16,22H,6,9-10,12H2,1-2H3,(H,19,23).
What are the key properties of 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 316.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 111456188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).