1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea

C18H26N4O2 — CID 110891167

IUPAC1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
SMILESCC(C)(C)c1cc(NC(=O)NCCCO)n(Cc2ccccc2)n1
InChIInChI=1S/C18H26N4O2/c1-18(2,3)15-12-16(20-17(24)19-10-7-11-23)22(21-15)13-14-8-5-4-6-9-14/h4-6,8-9,12,23H,7,10-11,13H2,1-3H3,(H2,19,20,24)
InChIKeyGCTRHNMVWHXQRI-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.73
Rot. Bonds6

About 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea

1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea (PubChem CID 110891167) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
PubChem CID110891167
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
SMILESCC(C)(C)c1cc(NC(=O)NCCCO)n(Cc2ccccc2)n1
InChIInChI=1S/C18H26N4O2/c1-18(2,3)15-12-16(20-17(24)19-10-7-11-23)22(21-15)13-14-8-5-4-6-9-14/h4-6,8-9,12,23H,7,10-11,13H2,1-3H3,(H2,19,20,24)
InChIKeyGCTRHNMVWHXQRI-UHFFFAOYSA-N
XLogP2.73
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110891166
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-4-(methylamino)butanamide;hydrochloride
CID 119704768
7-amino-N-(1-benzyl-3-tert-butylpyrazol-5-yl)heptanamide
CID 119704765
N-[4-[(1-benzyl-3-tert-butylpyrazol-5-yl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 55555083
3-amino-N-(1-benzyl-3-tert-butylpyrazol-5-yl)butanamide;hydrochloride
CID 119704784
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78847394
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide
CID 55555171
N-[2-[(1-benzyl-3-tert-butylpyrazol-5-yl)amino]-2-oxoethyl]-5-bromofuran-2-carboxamide
CID 112813566
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 55555165
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122075393
N-(1-benzyl-3-tert-butylpyrazol-5-yl)piperidine-3-carboxamide
CID 119279361

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea (CID 110891167) is 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea is CC(C)(C)c1cc(NC(=O)NCCCO)n(Cc2ccccc2)n1.
What is the InChIKey of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea?
The InChIKey is GCTRHNMVWHXQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-18(2,3)15-12-16(20-17(24)19-10-7-11-23)22(21-15)13-14-8-5-4-6-9-14/h4-6,8-9,12,23H,7,10-11,13H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea?
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea has a molecular weight of 330.43 g/mol, XLogP of 2.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea is sourced from PubChem (CID 110891167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).