N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide

C23H25Cl2N3O3 — CID 19411767

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1OCC
InChIInChI=1S/C23H25Cl2N3O3/c1-5-30-20-10-8-17(12-21(20)31-6-2)23(29)26-22-14(3)27-28(15(22)4)13-16-7-9-18(24)19(25)11-16/h7-12H,5-6,13H2,1-4H3,(H,26,29)
InChIKeyQGTRNRDNJBSQQU-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.90
Rot. Bonds8

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide (PubChem CID 19411767) has the molecular formula C23H25Cl2N3O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
PubChem CID19411767
Molecular FormulaC23H25Cl2N3O3
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1OCC
InChIInChI=1S/C23H25Cl2N3O3/c1-5-30-20-10-8-17(12-21(20)31-6-2)23(29)26-22-14(3)27-28(15(22)4)13-16-7-9-18(24)19(25)11-16/h7-12H,5-6,13H2,1-4H3,(H,26,29)
InChIKeyQGTRNRDNJBSQQU-UHFFFAOYSA-N
XLogP5.90
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
CID 19412064
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19411822
N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19341334
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19337872
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411839
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide
CID 19411853
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19411918

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide (CID 19411767) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide is CCOc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1OCC.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide?
The InChIKey is QGTRNRDNJBSQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3/c1-5-30-20-10-8-17(12-21(20)31-6-2)23(29)26-22-14(3)27-28(15(22)4)13-16-7-9-18(24)19(25)11-16/h7-12H,5-6,13H2,1-4H3,(H,26,29).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide has a molecular weight of 462.38 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide is sourced from PubChem (CID 19411767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).