1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide

C22H24Cl2N4O2 — CID 110278445

IUPAC1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccn(COc2cccc(Cl)c2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N4O2/c1-27(2)12-10-20(16-6-8-17(23)9-7-16)25-22(29)21-11-13-28(26-21)15-30-19-5-3-4-18(24)14-19/h3-9,11,13-14,20H,10,12,15H2,1-2H3,(H,25,29)
InChIKeyBEXARUMYYHHKHB-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.65
Rot. Bonds9

About 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide

1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide (PubChem CID 110278445) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
PubChem CID110278445
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccn(COc2cccc(Cl)c2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24Cl2N4O2/c1-27(2)12-10-20(16-6-8-17(23)9-7-16)25-22(29)21-11-13-28(26-21)15-30-19-5-3-4-18(24)14-19/h3-9,11,13-14,20H,10,12,15H2,1-2H3,(H,25,29)
InChIKeyBEXARUMYYHHKHB-UHFFFAOYSA-N
XLogP4.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-3-(dimethylamino)-1-(4-fluorophenyl)propyl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 95755621
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CID 110280468
1-[(3-chlorophenoxy)methyl]-N-(3-methoxypropyl)pyrazole-3-carboxamide
CID 19276667
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-(4-methylphenyl)propyl]pyrazole-3-carboxamide
CID 19268710
1-[(3-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19276484
1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017314
1-[(3-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284116
N-[1-(4-butan-2-ylphenyl)propyl]-1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19268711
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CID 19271107
N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
1-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276584
1-[(3-chlorophenoxy)methyl]-N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide (CID 110278445) is 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide is CN(C)CCC(NC(=O)c1ccn(COc2cccc(Cl)c2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide?
The InChIKey is BEXARUMYYHHKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-27(2)12-10-20(16-6-8-17(23)9-7-16)25-22(29)21-11-13-28(26-21)15-30-19-5-3-4-18(24)14-19/h3-9,11,13-14,20H,10,12,15H2,1-2H3,(H,25,29).
What are the key properties of 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide?
1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenoxy)methyl]-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 110278445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).