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

C28H27ClN4O3 — CID 134328764

IUPAC3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)c2C)c1
InChIInChI=1S/C28H27ClN4O3/c1-18-26(19(2)33(32-18)16-21-6-4-7-23(14-21)27(34)30-3)31-28(35)22-12-10-20(11-13-22)17-36-25-9-5-8-24(29)15-25/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCMKYWUYQLXNGNA-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.39
Rot. Bonds8

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

3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (PubChem CID 134328764) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
PubChem CID134328764
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)c2C)c1
InChIInChI=1S/C28H27ClN4O3/c1-18-26(19(2)33(32-18)16-21-6-4-7-23(14-21)27(34)30-3)31-28(35)22-12-10-20(11-13-22)17-36-25-9-5-8-24(29)15-25/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyCMKYWUYQLXNGNA-UHFFFAOYSA-N
XLogP5.39
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.39
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-benzyl-1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 44448521
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(4-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 44448560
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(2,6-difluorophenyl)-5-methylpyrazole-3-carboxamide
CID 44448561
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-(3-fluorophenyl)-5-methylpyrazole-3-carboxamide
CID 44448562
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methyl-N-phenylpyrazole-3-carboxamide
CID 44448598
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N,5-dimethylpyrazole-3-carboxamide
CID 44448599
1-({5-Chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-N-{4-[(methylamino)methyl]phenyl}-1H-pyrazole-3-carboxamide hydrochloride
CID 44568184
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
CID 44568185
1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-[(dimethylamino)methyl]phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride
CID 44568187
3-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-4-yl]benzamide
CID 5075158

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide (CID 134328764) is 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2nc(C)c(NC(=O)c3ccc(COc4cccc(Cl)c4)cc3)c2C)c1.
What is the InChIKey of 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
The InChIKey is CMKYWUYQLXNGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-18-26(19(2)33(32-18)16-21-6-4-7-23(14-21)27(34)30-3)31-28(35)22-12-10-20(11-13-22)17-36-25-9-5-8-24(29)15-25/h4-15H,16-17H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide?
3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide has a molecular weight of 503.00 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(3-chlorophenoxy)methyl]benzoyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 134328764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).