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

C29H30N4O3 — CID 134328765

IUPAC3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1
InChIInChI=1S/C29H30N4O3/c1-4-30-28(34)25-10-8-9-23(17-25)18-33-21(3)27(20(2)32-33)31-29(35)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26/h5-17H,4,18-19H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyIPDSMKMSPQDZCE-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.13
Rot. Bonds9

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

3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide (PubChem CID 134328765) 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-ethylbenzamide.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide
PubChem CID134328765
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-ethylbenzamide
SMILESCCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1
InChIInChI=1S/C29H30N4O3/c1-4-30-28(34)25-10-8-9-23(17-25)18-33-21(3)27(20(2)32-33)31-29(35)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26/h5-17H,4,18-19H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyIPDSMKMSPQDZCE-UHFFFAOYSA-N
XLogP5.13
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.13
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
3-[(2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 3325793
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-2-ethyl-N-[(2-methoxyphenyl)methyl]indazole-6-carboxamide
CID 11958433
N-[(2-methoxyphenyl)methyl]-2-methyl-3-prop-2-enoxy-6-indazolecarboxamide
CID 11958830
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-(difluoromethyl)-1-methyl-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide (CID 134328765) is 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4ccccc4)cc3)c2C)c1.
What is the InChIKey of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide?
The InChIKey is IPDSMKMSPQDZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-4-30-28(34)25-10-8-9-23(17-25)18-33-21(3)27(20(2)32-33)31-29(35)24-15-13-22(14-16-24)19-36-26-11-6-5-7-12-26/h5-17H,4,18-19H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide?
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide has a molecular weight of 482.58 g/mol, XLogP of 5.13, 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-ethylbenzamide is sourced from PubChem (CID 134328765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).