1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid

C36H42N8O5 — CID 160974480

IUPAC1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)no1.CC(C)(C)c1cc(C(=O)O)no1.Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H20N4O2.C10H11N3.C8H11NO3/c1-18(2,3)16-9-15(21-24-16)17(23)20-14-10-19-22(12-14)11-13-7-5-4-6-8-13;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-8(2,3)6-4-5(7(10)11)9-12-6/h4-10,12H,11H2,1-3H3,(H,20,23);1-6,8H,7,11H2;4H,1-3H3,(H,10,11)
InChIKeySYRJBDKQERDBDW-UHFFFAOYSA-N
MW666.78 g/mol
LogP6.65
Rot. Bonds7

About 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid

1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid (PubChem CID 160974480) has the molecular formula C36H42N8O5 and a molecular weight of 666.78 g/mol. Its IUPAC name is 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid
PubChem CID160974480
Molecular FormulaC36H42N8O5
Molecular Weight666.78 g/mol
Exact Mass666.33
IUPAC Name1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)no1.CC(C)(C)c1cc(C(=O)O)no1.Nc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C18H20N4O2.C10H11N3.C8H11NO3/c1-18(2,3)16-9-15(21-24-16)17(23)20-14-10-19-22(12-14)11-13-7-5-4-6-8-13;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-8(2,3)6-4-5(7(10)11)9-12-6/h4-10,12H,11H2,1-3H3,(H,20,23);1-6,8H,7,11H2;4H,1-3H3,(H,10,11)
InChIKeySYRJBDKQERDBDW-UHFFFAOYSA-N
XLogP6.65
TPSA180.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
4-[[4-[(5-Tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoic acid
CID 24828962
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-3-hydroxybenzamide
CID 155533921
N-[1-(3-Fluorobenzyl)-1H-pyrazol-4-YL]-5-phenyl-3-isoxazolecarboxamide
CID 4867418
N-(1-benzylpyrazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 146220630
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(1,2-oxazol-3-yl)-1,2-oxazole-3-carboxamide
CID 156596095
5-phenyl-N-(1-propyl-1H-pyrazol-4-yl)-3-isoxazolecarboxamide
CID 2226429
N-[1-(2-Fluorobenzyl)-1H-pyrazol-4-YL]-5-phenyl-3-isoxazolecarboxamide
CID 4867400
N-(1-benzylpyrazol-4-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 19397537
N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide
CID 146220622
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 19411690
N-(1-benzylpyrazol-4-yl)-5-(3-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 156596117

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid (CID 160974480) is 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid is CC(C)(C)c1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)no1.CC(C)(C)c1cc(C(=O)O)no1.Nc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid?
The InChIKey is SYRJBDKQERDBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2.C10H11N3.C8H11NO3/c1-18(2,3)16-9-15(21-24-16)17(23)20-14-10-19-22(12-14)11-13-7-5-4-6-8-13;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-8(2,3)6-4-5(7(10)11)9-12-6/h4-10,12H,11H2,1-3H3,(H,20,23);1-6,8H,7,11H2;4H,1-3H3,(H,10,11).
What are the key properties of 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid?
1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid has a molecular weight of 666.78 g/mol, XLogP of 6.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrazol-4-amine;N-(1-benzylpyrazol-4-yl)-5-tert-butyl-1,2-oxazole-3-carboxamide;5-tert-butyl-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 160974480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).