3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

C28H34N4O3 — CID 134328821

IUPAC3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COC4CCCCC4)cc3)c2C)c1
InChIInChI=1S/C28H34N4O3/c1-19-26(20(2)32(31-19)17-22-8-7-9-24(16-22)27(33)29-3)30-28(34)23-14-12-21(13-15-23)18-35-25-10-5-4-6-11-25/h7-9,12-16,25H,4-6,10-11,17-18H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyIHTBBFWWIRBPGR-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.01
Rot. Bonds8

About 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide

3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328821) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328821
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COC4CCCCC4)cc3)c2C)c1
InChIInChI=1S/C28H34N4O3/c1-19-26(20(2)32(31-19)17-22-8-7-9-24(16-22)27(33)29-3)30-28(34)23-14-12-21(13-15-23)18-35-25-10-5-4-6-11-25/h7-9,12-16,25H,4-6,10-11,17-18H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyIHTBBFWWIRBPGR-UHFFFAOYSA-N
XLogP5.01
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328837
4-[[3,5-Dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
CID 134328747
3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328750
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide
CID 134328753
3-[[3,5-dimethyl-4-[[4-[[4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328754
3-[[3,5-dimethyl-4-[[4-[[2-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328757
3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328764
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide
CID 134328765
2-[[3,5-Dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
CID 134328773
3-[[4-[[4-[(2-methoxyphenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328776
3-[[3,5-dimethyl-4-[[4-[(2-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328789
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 134328790

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328821) is 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COC4CCCCC4)cc3)c2C)c1.
What is the InChIKey of 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is IHTBBFWWIRBPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-19-26(20(2)32(31-19)17-22-8-7-9-24(16-22)27(33)29-3)30-28(34)23-14-12-21(13-15-23)18-35-25-10-5-4-6-11-25/h7-9,12-16,25H,4-6,10-11,17-18H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 474.61 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexyloxymethyl)benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).