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

C30H32N4O3 — CID 134328753

IUPAC3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1nn(Cc2cccc(C(=O)NC(C)C)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C30H32N4O3/c1-20(2)31-30(36)26-10-8-9-24(17-26)18-34-22(4)28(21(3)33-34)32-29(35)25-15-13-23(14-16-25)19-37-27-11-6-5-7-12-27/h5-17,20H,18-19H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyVVWSFKMGEOIOGB-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.52
Rot. Bonds9

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

3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 134328753) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID134328753
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide
SMILESCc1nn(Cc2cccc(C(=O)NC(C)C)c2)c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C30H32N4O3/c1-20(2)31-30(36)26-10-8-9-24(17-26)18-34-22(4)28(21(3)33-34)32-29(35)25-15-13-23(14-16-25)19-37-27-11-6-5-7-12-27/h5-17,20H,18-19H2,1-4H3,(H,31,36)(H,32,35)
InChIKeyVVWSFKMGEOIOGB-UHFFFAOYSA-N
XLogP5.52
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.52
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
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CID 136955224
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075158
2-(3,4-dimethyl-7-oxo-2-phenyl-2,7-dihydro-6H-pyrazolo[3,4-d]pyridazin-6-yl)-N-(2-ethoxybenzyl)butanamide
CID 16022806
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-[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
4-[2-(cyclopropylamino)ethyl]-1,5-diphenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145977337
4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethyl-1-pyrazolyl)methyl]phenyl]benzamide
CID 997451

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide (CID 134328753) is 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide is Cc1nn(Cc2cccc(C(=O)NC(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-propan-2-ylbenzamide?
The InChIKey is VVWSFKMGEOIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-20(2)31-30(36)26-10-8-9-24(17-26)18-34-22(4)28(21(3)33-34)32-29(35)25-15-13-23(14-16-25)19-37-27-11-6-5-7-12-27/h5-17,20H,18-19H2,1-4H3,(H,31,36)(H,32,35).
What are the key properties of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide?
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 496.61 g/mol, XLogP of 5.52, 9 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-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 134328753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).