1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

C16H22N4O3 — CID 95383507

IUPAC1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESCOc1cc(CN(C)C(=O)N[C@H](C)Cn2cccn2)ccc1O
InChIInChI=1S/C16H22N4O3/c1-12(10-20-8-4-7-17-20)18-16(22)19(2)11-13-5-6-14(21)15(9-13)23-3/h4-9,12,21H,10-11H2,1-3H3,(H,18,22)/t12-/m1/s1
InChIKeyHIFFKVULTDCEMU-GFCCVEGCSA-N
MW318.38 g/mol
LogP1.83
Rot. Bonds6

About 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (PubChem CID 95383507) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
PubChem CID95383507
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESCOc1cc(CN(C)C(=O)N[C@H](C)Cn2cccn2)ccc1O
InChIInChI=1S/C16H22N4O3/c1-12(10-20-8-4-7-17-20)18-16(22)19(2)11-13-5-6-14(21)15(9-13)23-3/h4-9,12,21H,10-11H2,1-3H3,(H,18,22)/t12-/m1/s1
InChIKeyHIFFKVULTDCEMU-GFCCVEGCSA-N
XLogP1.83
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methoxy-3-methylphenyl)methyl]-1-methyl-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 95760501
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94101998
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,2-dimethylpropanamide
CID 64592034
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 51084495
(2S)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylbutanamide
CID 79024662
1-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 126452559
3-ethoxy-4-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607050
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94031034
1-benzyl-3-(1-imidazol-1-ylpropan-2-yl)-1-methylurea
CID 47253391
3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 95302643
1-[(2,3-dimethoxyphenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]-1-methylurea
CID 94122784
(2R)-2-amino-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 79012977

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (CID 95383507) is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is COc1cc(CN(C)C(=O)N[C@H](C)Cn2cccn2)ccc1O.
What is the InChIKey of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The InChIKey is HIFFKVULTDCEMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12(10-20-8-4-7-17-20)18-16(22)19(2)11-13-5-6-14(21)15(9-13)23-3/h4-9,12,21H,10-11H2,1-3H3,(H,18,22)/t12-/m1/s1.
What are the key properties of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea has a molecular weight of 318.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-methyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 95383507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).