N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide

C26H33N3O4 — CID 60585893

IUPACN-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
SMILESCOc1ccc(Cn2ncc(C)c2NC(=O)C(C)Oc2ccc(C(C)C)c(C)c2)cc1OC
InChIInChI=1S/C26H33N3O4/c1-16(2)22-10-9-21(12-17(22)3)33-19(5)26(30)28-25-18(4)14-27-29(25)15-20-8-11-23(31-6)24(13-20)32-7/h8-14,16,19H,15H2,1-7H3,(H,28,30)
InChIKeyHXQKMLMYPRTKMR-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.09
Rot. Bonds9

About N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide

N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide (PubChem CID 60585893) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
PubChem CID60585893
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
SMILESCOc1ccc(Cn2ncc(C)c2NC(=O)C(C)Oc2ccc(C(C)C)c(C)c2)cc1OC
InChIInChI=1S/C26H33N3O4/c1-16(2)22-10-9-21(12-17(22)3)33-19(5)26(30)28-25-18(4)14-27-29(25)15-20-8-11-23(31-6)24(13-20)32-7/h8-14,16,19H,15H2,1-7H3,(H,28,30)
InChIKeyHXQKMLMYPRTKMR-UHFFFAOYSA-N
XLogP5.09
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dichlorophenyl)-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]acetamide
CID 60585679
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]propanamide
CID 60585877
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]propanamide
CID 35579932
N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 47074150
N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 47074151
(2S)-2-(4-chloro-3-methylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7415114
2-(3-methyl-4-propan-2-ylphenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propanamide
CID 51117632
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 26802583
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 26531500
N-[(3,4-dimethoxyphenyl)methyl]-2-naphthalen-2-yloxypropanamide
CID 17070225
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133186748
2-(3-methyl-4-propan-2-ylphenoxy)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 55953640

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide (CID 60585893) is N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide is COc1ccc(Cn2ncc(C)c2NC(=O)C(C)Oc2ccc(C(C)C)c(C)c2)cc1OC.
What is the InChIKey of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide?
The InChIKey is HXQKMLMYPRTKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-16(2)22-10-9-21(12-17(22)3)33-19(5)26(30)28-25-18(4)14-27-29(25)15-20-8-11-23(31-6)24(13-20)32-7/h8-14,16,19H,15H2,1-7H3,(H,28,30).
What are the key properties of N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide?
N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide has a molecular weight of 451.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrazol-5-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 60585893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).