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

C29H30N4O3 — CID 134328790

IUPAC3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1nn(Cc2cccc(C(=O)N(C)C)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C29H30N4O3/c1-20-27(21(2)33(31-20)18-23-9-8-10-25(17-23)29(35)32(3)4)30-28(34)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26/h5-17H,18-19H2,1-4H3,(H,30,34)
InChIKeySHOHRDWYQYDDES-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.08
Rot. Bonds8

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

3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 134328790) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID134328790
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCc1nn(Cc2cccc(C(=O)N(C)C)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C29H30N4O3/c1-20-27(21(2)33(31-20)18-23-9-8-10-25(17-23)29(35)32(3)4)30-28(34)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26/h5-17H,18-19H2,1-4H3,(H,30,34)
InChIKeySHOHRDWYQYDDES-UHFFFAOYSA-N
XLogP5.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075158
4-[(2,5-dichlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075159
2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-(4-methoxybenzyl)acetamide
CID 16028260
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-5-phenylpyrazole-3-carboxamide
CID 24982170
1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methylphenyl)methyl]-3-phenylpyrazole-5-carboxamide
CID 42601313
1-benzyl-4-(difluoromethyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145964488
4-(difluoromethyl)-1-methyl-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965039
4-[2-(ethylamino)ethyl]-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965861
4-[2-(diethylamino)ethyl]-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145975832
N-(3-amino-3-oxopropyl)-1-benzyl-5-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
CID 155554067

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide (CID 134328790) is 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide is Cc1nn(Cc2cccc(C(=O)N(C)C)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is SHOHRDWYQYDDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-20-27(21(2)33(31-20)18-23-9-8-10-25(17-23)29(35)32(3)4)30-28(34)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26/h5-17H,18-19H2,1-4H3,(H,30,34).
What are the key properties of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide?
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 482.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 134328790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).