4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide

C23H26ClN5O2 — CID 86970424

IUPAC4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H26ClN5O2/c1-4-28(15-17-5-7-19(8-6-17)22(30)27(2)3)23(31)25-13-18-14-26-29(16-18)21-11-9-20(24)10-12-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,25,31)
InChIKeyPVNZLNYUCCRRSX-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.96
Rot. Bonds7

About 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide

4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide (PubChem CID 86970424) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide
PubChem CID86970424
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide
SMILESCCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H26ClN5O2/c1-4-28(15-17-5-7-19(8-6-17)22(30)27(2)3)23(31)25-13-18-14-26-29(16-18)21-11-9-20(24)10-12-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,25,31)
InChIKeyPVNZLNYUCCRRSX-UHFFFAOYSA-N
XLogP3.96
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-1-ethylurea
CID 86970061
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-cyclohexyl-1-ethylurea
CID 86970448
4-(4-chlorophenyl)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-oxobutanamide
CID 86968466
4-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 86968271
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-ethoxypyridine-3-carboxamide
CID 86968541
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]urea
CID 86969964
3-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86970017
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methylhexanamide
CID 86968262
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[1-(dimethylamino)-4-methylpentan-2-yl]urea
CID 86970383
4-chloro-N-[3-methyl-1-oxo-1-[(1-phenylpyrazol-4-yl)methylamino]butan-2-yl]benzamide
CID 24609791
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 86968649

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide (CID 86970424) is 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide is CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
The InChIKey is PVNZLNYUCCRRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-4-28(15-17-5-7-19(8-6-17)22(30)27(2)3)23(31)25-13-18-14-26-29(16-18)21-11-9-20(24)10-12-21/h5-12,14,16H,4,13,15H2,1-3H3,(H,25,31).
What are the key properties of 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide?
4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide has a molecular weight of 439.95 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylcarbamoyl-ethylamino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 86970424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).