1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea

C16H22N4O2 — CID 111474787

IUPAC1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C16H22N4O2/c1-16(2,8-10-21)11-17-15(22)19-13-5-3-12(4-6-13)14-7-9-18-20-14/h3-7,9,21H,8,10-11H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyDQVWQGNUCZZBCZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.61
Rot. Bonds6

About 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea

1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea (PubChem CID 111474787) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
PubChem CID111474787
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
SMILESCC(C)(CCO)CNC(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C16H22N4O2/c1-16(2,8-10-21)11-17-15(22)19-13-5-3-12(4-6-13)14-7-9-18-20-14/h3-7,9,21H,8,10-11H2,1-2H3,(H,18,20)(H2,17,19,22)
InChIKeyDQVWQGNUCZZBCZ-UHFFFAOYSA-N
XLogP2.61
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 97007742
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111573254
3-amino-2,2-dimethyl-N-[4-(1H-pyrazol-5-yl)phenyl]propanamide
CID 81470210
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
2,2-dimethyl-3-[4-(1H-pyrazol-5-yl)anilino]propan-1-ol
CID 81412237
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111112930
3-oxo-N-[4-(1H-pyrazol-5-yl)phenyl]butanamide
CID 61248448
N-(2,2-dimethylpropyl)-4-(1H-pyrazol-5-yl)aniline
CID 61324337
1-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methyl-1H-indol-5-yl)urea
CID 111474661
1-(4-hydroxy-2,2-dimethylbutyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 111618197
N-[4-(1H-pyrazol-5-yl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924427
1-(4-methylphenyl)-3-(1H-pyrazol-5-yl)urea
CID 61394391

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea (CID 111474787) is 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea is CC(C)(CCO)CNC(=O)Nc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The InChIKey is DQVWQGNUCZZBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,8-10-21)11-17-15(22)19-13-5-3-12(4-6-13)14-7-9-18-20-14/h3-7,9,21H,8,10-11H2,1-2H3,(H,18,20)(H2,17,19,22).
What are the key properties of 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea has a molecular weight of 302.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 111474787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).