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

C23H28N4O3 — CID 171140579

IUPACN-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCOc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCC4C)c2C)cc1
InChIInChI=1S/C23H28N4O3/c1-5-29-18-11-9-17(10-12-18)13-27-16(4)20(15(3)25-27)24-23(28)21-19-8-6-7-14(2)22(19)30-26-21/h9-12,14H,5-8,13H2,1-4H3,(H,24,28)
InChIKeyPDJFYCSKZXLVNO-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.63
Rot. Bonds6

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

N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 171140579) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID171140579
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCCOc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCC4C)c2C)cc1
InChIInChI=1S/C23H28N4O3/c1-5-29-18-11-9-17(10-12-18)13-27-16(4)20(15(3)25-27)24-23(28)21-19-8-6-7-14(2)22(19)30-26-21/h9-12,14H,5-8,13H2,1-4H3,(H,24,28)
InChIKeyPDJFYCSKZXLVNO-UHFFFAOYSA-N
XLogP4.63
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171140744
N-[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 171134097
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
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
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254536
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
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 29097450
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-benzyl-3,5-dimethylpyrazol-4-yl)-5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 19442921
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
CID 19411767
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444227

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 171140579) is N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-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]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is CCOc1ccc(Cn2nc(C)c(NC(=O)c3noc4c3CCCC4C)c2C)cc1.
What is the InChIKey of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is PDJFYCSKZXLVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-5-29-18-11-9-17(10-12-18)13-27-16(4)20(15(3)25-27)24-23(28)21-19-8-6-7-14(2)22(19)30-26-21/h9-12,14H,5-8,13H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[1-[(4-ethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 4.63, 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]-7-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 171140579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).