N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C26H28N4O3 — CID 19444227

IUPACN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C)cc(OCc2c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc2C)c1
InChIInChI=1S/C26H28N4O3/c1-16-11-17(2)13-22(12-16)32-15-23-20(5)33-29-25(23)26(31)27-24-18(3)28-30(19(24)4)14-21-9-7-6-8-10-21/h6-13H,14-15H2,1-5H3,(H,27,31)
InChIKeyLXHRYUBSCUXHIO-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.29
Rot. Bonds7

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19444227) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19444227
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCc1cc(C)cc(OCc2c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc2C)c1
InChIInChI=1S/C26H28N4O3/c1-16-11-17(2)13-22(12-16)32-15-23-20(5)33-29-25(23)26(31)27-24-18(3)28-30(19(24)4)14-21-9-7-6-8-10-21/h6-13H,14-15H2,1-5H3,(H,27,31)
InChIKeyLXHRYUBSCUXHIO-UHFFFAOYSA-N
XLogP5.29
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442921
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19488198
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19443078
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444981
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443330
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492523
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492790
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442901
N-[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19492558
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19484160
4-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443567
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444402

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19444227) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is Cc1cc(C)cc(OCc2c(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)noc2C)c1.
What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is LXHRYUBSCUXHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-16-11-17(2)13-22(12-16)32-15-23-20(5)33-29-25(23)26(31)27-24-18(3)28-30(19(24)4)14-21-9-7-6-8-10-21/h6-13H,14-15H2,1-5H3,(H,27,31).
What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19444227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).