2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide

C27H26N4O3 — CID 134328773

IUPAC2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
SMILESCc1nn(Cc2ccccc2C(N)=O)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-25(19(2)31(30-18)16-22-8-6-7-11-24(22)26(28)32)29-27(33)21-14-12-20(13-15-21)17-34-23-9-4-3-5-10-23/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyXLIQMQBZCZFILK-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.48
Rot. Bonds8

About 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide

2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide (PubChem CID 134328773) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
PubChem CID134328773
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
SMILESCc1nn(Cc2ccccc2C(N)=O)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C27H26N4O3/c1-18-25(19(2)31(30-18)16-22-8-6-7-11-24(22)26(28)32)29-27(33)21-14-12-20(13-15-21)17-34-23-9-4-3-5-10-23/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,29,33)
InChIKeyXLIQMQBZCZFILK-UHFFFAOYSA-N
XLogP4.48
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.48
H-Bond Donors ≤ 52
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
Cfm-1571
CID 9844347
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
3-ethoxy-2-propyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)indazole-6-carboxamide
CID 11958418
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
1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145965539
4-(difluoromethyl)-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 145968219

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide (CID 134328773) is 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide is Cc1nn(Cc2ccccc2C(N)=O)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
The InChIKey is XLIQMQBZCZFILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-18-25(19(2)31(30-18)16-22-8-6-7-11-24(22)26(28)32)29-27(33)21-14-12-20(13-15-21)17-34-23-9-4-3-5-10-23/h3-15H,16-17H2,1-2H3,(H2,28,32)(H,29,33).
What are the key properties of 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide?
2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 134328773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).