N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride

C17H21ClN4O3 — CID 136962136

IUPACN-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride
SMILESCC(C)(C)n1cc(NC(=O)C2CC(c3ccccc3O)=NO2)cn1.Cl
InChIInChI=1S/C17H20N4O3.ClH/c1-17(2,3)21-10-11(9-18-21)19-16(23)15-8-13(20-24-15)12-6-4-5-7-14(12)22;/h4-7,9-10,15,22H,8H2,1-3H3,(H,19,23);1H
InChIKeyZMLADWATAWIYMI-UHFFFAOYSA-N
MW364.83 g/mol
LogP2.90
Rot. Bonds3

About N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride

N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride (PubChem CID 136962136) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride
PubChem CID136962136
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC NameN-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride
SMILESCC(C)(C)n1cc(NC(=O)C2CC(c3ccccc3O)=NO2)cn1.Cl
InChIInChI=1S/C17H20N4O3.ClH/c1-17(2,3)21-10-11(9-18-21)19-16(23)15-8-13(20-24-15)12-6-4-5-7-14(12)22;/h4-7,9-10,15,22H,8H2,1-3H3,(H,19,23);1H
InChIKeyZMLADWATAWIYMI-UHFFFAOYSA-N
XLogP2.90
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 136962134
3-(2-acetamidophenyl)-N-(1-propylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 117074579
(5R)-N-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829493
(5S)-3-(2-hydroxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135935919
[3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 135881511
3-(2-hydroxyphenyl)-N-(1-propylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 136962145
N-(1-benzylpyrazol-4-yl)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 166358020
N-(1-tert-butylpyrazol-4-yl)oxolane-2-carboxamide
CID 47463711
(5S)-N-[(2S)-butan-2-yl]-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829531
(5R)-3-(2-fluorophenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638520
(5R)-3-(2,5-difluorophenyl)-N-(1-ethylpyrazol-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95623071
(5R)-3-(4-chlorophenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1249101

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride (CID 136962136) is N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride is CC(C)(C)n1cc(NC(=O)C2CC(c3ccccc3O)=NO2)cn1.Cl.
What is the InChIKey of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride?
The InChIKey is ZMLADWATAWIYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3.ClH/c1-17(2,3)21-10-11(9-18-21)19-16(23)15-8-13(20-24-15)12-6-4-5-7-14(12)22;/h4-7,9-10,15,22H,8H2,1-3H3,(H,19,23);1H.
What are the key properties of N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride?
N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride has a molecular weight of 364.83 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrazol-4-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 136962136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).