N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide

C21H26FN5O3 — CID 135088759

IUPACN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
SMILESCOc1cc(-c2onc(N(C)C)c2C(=O)NCc2cc(C(C)(C)C)n[nH]2)ccc1F
InChIInChI=1S/C21H26FN5O3/c1-21(2,3)16-10-13(24-25-16)11-23-20(28)17-18(30-26-19(17)27(4)5)12-7-8-14(22)15(9-12)29-6/h7-10H,11H2,1-6H3,(H,23,28)(H,24,25)
InChIKeyLBJMHVHSNMDDSQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.51
Rot. Bonds6

About N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide

N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide (PubChem CID 135088759) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
PubChem CID135088759
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC NameN-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
SMILESCOc1cc(-c2onc(N(C)C)c2C(=O)NCc2cc(C(C)(C)C)n[nH]2)ccc1F
InChIInChI=1S/C21H26FN5O3/c1-21(2,3)16-10-13(24-25-16)11-23-20(28)17-18(30-26-19(17)27(4)5)12-7-8-14(22)15(9-12)29-6/h7-10H,11H2,1-6H3,(H,23,28)(H,24,25)
InChIKeyLBJMHVHSNMDDSQ-UHFFFAOYSA-N
XLogP3.51
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(dimethylamino)-N-[3-(dimethylamino)-3-oxopropyl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135090287
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(4-hydroxybutyl)-1,2-oxazole-4-carboxamide
CID 135117414
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[2-(hydroxymethyl)-3-methylbutyl]-1,2-oxazole-4-carboxamide
CID 135097193
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(3-methoxybutyl)-1,2-oxazole-4-carboxamide
CID 135107775
3-(dimethylamino)-N-ethyl-5-(4-fluoro-3-methoxyphenyl)-N-methyl-1,2-oxazole-4-carboxamide
CID 135108212
3-(dimethylamino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135116547
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-(morpholin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 135097884
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[2-(triazol-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 135091896
3-(dimethylamino)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135113795
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 135097903
3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]-1,2-oxazole-4-carboxamide
CID 135107726
3-(dimethylamino)-N-(1-ethylpiperidin-3-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide
CID 135093405

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide (CID 135088759) is N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide is COc1cc(-c2onc(N(C)C)c2C(=O)NCc2cc(C(C)(C)C)n[nH]2)ccc1F.
What is the InChIKey of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide?
The InChIKey is LBJMHVHSNMDDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-21(2,3)16-10-13(24-25-16)11-23-20(28)17-18(30-26-19(17)27(4)5)12-7-8-14(22)15(9-12)29-6/h7-10H,11H2,1-6H3,(H,23,28)(H,24,25).
What are the key properties of N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide?
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 135088759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).