N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H26N4O3 — CID 171140744

IUPACN-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCOc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCC4)c2C)cc1
InChIInChI=1S/C22H26N4O3/c1-4-28-17-11-9-16(10-12-17)13-26-15(3)20(14(2)24-26)23-22(27)21-18-7-5-6-8-19(18)29-25-21/h9-12H,4-8,13H2,1-3H3,(H,23,27)
InChIKeyXABNHMVNHHMOQB-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.07
Rot. Bonds6

About N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 171140744) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID171140744
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCOc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCC4)c2C)cc1
InChIInChI=1S/C22H26N4O3/c1-4-28-17-11-9-16(10-12-17)13-26-15(3)20(14(2)24-26)23-22(27)21-18-7-5-6-8-19(18)29-25-21/h9-12H,4-8,13H2,1-3H3,(H,23,27)
InChIKeyXABNHMVNHHMOQB-UHFFFAOYSA-N
XLogP4.07
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140579
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17253368
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
2-[(4-ethoxyphenyl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120524925
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 29097450
5-tert-butyl-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19341378
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442921
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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-ethoxybenzenesulfonamide
CID 22201953

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 171140744) is N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCOc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCC4)c2C)cc1.
What is the InChIKey of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is XABNHMVNHHMOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-28-17-11-9-16(10-12-17)13-26-15(3)20(14(2)24-26)23-22(27)21-18-7-5-6-8-19(18)29-25-21/h9-12H,4-8,13H2,1-3H3,(H,23,27).
What are the key properties of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 171140744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).