N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide

C18H25N3O2 — CID 126701320

IUPACN-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide
SMILESCCCCNC(=O)c1cc(C(C)(C)C)cc(-n2cccn2)c1O
InChIInChI=1S/C18H25N3O2/c1-5-6-8-19-17(23)14-11-13(18(2,3)4)12-15(16(14)22)21-10-7-9-20-21/h7,9-12,22H,5-6,8H2,1-4H3,(H,19,23)
InChIKeyYYOOZZVGEBTNHZ-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.41
Rot. Bonds5

About N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide

N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide (PubChem CID 126701320) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide
PubChem CID126701320
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide
SMILESCCCCNC(=O)c1cc(C(C)(C)C)cc(-n2cccn2)c1O
InChIInChI=1S/C18H25N3O2/c1-5-6-8-19-17(23)14-11-13(18(2,3)4)12-15(16(14)22)21-10-7-9-20-21/h7,9-12,22H,5-6,8H2,1-4H3,(H,19,23)
InChIKeyYYOOZZVGEBTNHZ-UHFFFAOYSA-N
XLogP3.41
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2-pyrazol-1-ylbenzamide
CID 47213393
N-butyl-3-tert-butyl-2-hydroxy-5-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 126700360
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-pyrazol-1-ylbenzamide
CID 86823053
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
6-[(3-methyl-4-pyrazol-1-ylbenzoyl)amino]hexanoic acid
CID 122107628
2-methyl-N-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 56699359
3,4-dichloro-N-[2-[(2-pyrazol-1-ylbenzoyl)amino]ethyl]benzamide
CID 78888408
N-[2-(butylcarbamoyl)phenyl]-2,3-dihydroxybenzamide
CID 139926551
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
5-amino-N-butyl-1-methylpyrazole-4-carboxamide
CID 80503275
2-hydroxy-3,4,5-triiodo-N-pentylbenzamide
CID 13149464
4-hydroxy-3-(octadecylcarbamoyl)naphthalene-1-sulfonic acid
CID 3709167

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide (CID 126701320) is N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide is CCCCNC(=O)c1cc(C(C)(C)C)cc(-n2cccn2)c1O.
What is the InChIKey of N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide?
The InChIKey is YYOOZZVGEBTNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-6-8-19-17(23)14-11-13(18(2,3)4)12-15(16(14)22)21-10-7-9-20-21/h7,9-12,22H,5-6,8H2,1-4H3,(H,19,23).
What are the key properties of N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide?
N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide has a molecular weight of 315.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-tert-butyl-2-hydroxy-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 126701320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).