1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea

C16H22N4O2 — CID 111454513

IUPAC1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCn1nccc1CNC(=O)NC(CCCO)c1ccccc1
InChIInChI=1S/C16H22N4O2/c1-20-14(9-10-18-20)12-17-16(22)19-15(8-5-11-21)13-6-3-2-4-7-13/h2-4,6-7,9-10,15,21H,5,8,11-12H2,1H3,(H2,17,19,22)
InChIKeyZFEHFTKFQWTCBF-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.73
Rot. Bonds7

About 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea

1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea (PubChem CID 111454513) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
PubChem CID111454513
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCn1nccc1CNC(=O)NC(CCCO)c1ccccc1
InChIInChI=1S/C16H22N4O2/c1-20-14(9-10-18-20)12-17-16(22)19-15(8-5-11-21)13-6-3-2-4-7-13/h2-4,6-7,9-10,15,21H,5,8,11-12H2,1H3,(H2,17,19,22)
InChIKeyZFEHFTKFQWTCBF-UHFFFAOYSA-N
XLogP1.73
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 91661830
1-(4-hydroxy-1-phenylbutyl)-3-[(4-methylphenyl)methyl]urea
CID 111450237
5-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
CID 82848263
1-[(1S)-1-(4-chlorophenyl)-2-(dimethylamino)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 100751884
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
1-(4-hydroxy-1-phenylbutyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 111454047
1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-hydroxy-1-phenylbutyl)urea
CID 111455415
1-(4-hydroxy-1-phenylbutyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]urea
CID 111506869
1-(4-hydroxy-1-phenylbutyl)-3-prop-2-enylurea
CID 111453791
1-(4-hydroxy-1-phenylbutyl)-3-(2-piperidin-1-ylethyl)urea
CID 111453794
1-(dicyclopropylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 36977921
3-methyl-4-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 81069445

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea (CID 111454513) is 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea is Cn1nccc1CNC(=O)NC(CCCO)c1ccccc1.
What is the InChIKey of 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea?
The InChIKey is ZFEHFTKFQWTCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-20-14(9-10-18-20)12-17-16(22)19-15(8-5-11-21)13-6-3-2-4-7-13/h2-4,6-7,9-10,15,21H,5,8,11-12H2,1H3,(H2,17,19,22).
What are the key properties of 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea?
1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea has a molecular weight of 302.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1-phenylbutyl)-3-[(2-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 111454513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).