3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide

C29H30N4O3 — CID 134328750

IUPAC3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C)cc4)cc3)c2C)c1
InChIInChI=1S/C29H30N4O3/c1-19-8-14-26(15-9-19)36-18-22-10-12-24(13-11-22)29(35)31-27-20(2)32-33(21(27)3)17-23-6-5-7-25(16-23)28(34)30-4/h5-16H,17-18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyWEMQKBNZYJAWDF-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.05
Rot. Bonds8

About 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide

3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328750) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328750
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C)cc4)cc3)c2C)c1
InChIInChI=1S/C29H30N4O3/c1-19-8-14-26(15-9-19)36-18-22-10-12-24(13-11-22)29(35)31-27-20(2)32-33(21(27)3)17-23-6-5-7-25(16-23)28(34)30-4/h5-16H,17-18H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyWEMQKBNZYJAWDF-UHFFFAOYSA-N
XLogP5.05
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxybenzamide
CID 136645438
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CID 5433770
4-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 1767835
3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 3325793
N-(2-acetamidoethyl)-N-benzyl-8-ethenyl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 122657470
4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]methyl]-N-hydroxybenzamide
CID 136286761
N-(2-aminophenyl)-4-[[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]methyl]benzamide
CID 136955224
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075158
3-ethoxy-N-[(4-methoxyphenyl)methyl]-2-propyl-6-indazolecarboxamide
CID 11958691
N-[(4-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxyindazole-6-carboxamide
CID 11958828
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260
2-{3,4-Dimethyl-7-oxo-2-phenyl-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL}-N-[2-(4-ethoxyphenyl)ethyl]propanamide
CID 20919720

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328750) is 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccc(C)cc4)cc3)c2C)c1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is WEMQKBNZYJAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19-8-14-26(15-9-19)36-18-22-10-12-24(13-11-22)29(35)31-27-20(2)32-33(21(27)3)17-23-6-5-7-25(16-23)28(34)30-4/h5-16H,17-18H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 482.58 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).