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

C20H17Cl2F2N3O2 — CID 19411853

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H17Cl2F2N3O2/c1-11-18(25-19(28)14-4-3-5-15(9-14)29-20(23)24)12(2)27(26-11)10-13-6-7-16(21)17(22)8-13/h3-9,20H,10H2,1-2H3,(H,25,28)
InChIKeyGJUAUKFWNGCRLM-UHFFFAOYSA-N
MW440.28 g/mol
LogP5.71
Rot. Bonds6

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide (PubChem CID 19411853) has the molecular formula C20H17Cl2F2N3O2 and a molecular weight of 440.28 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide
PubChem CID19411853
Molecular FormulaC20H17Cl2F2N3O2
Molecular Weight440.28 g/mol
Exact Mass439.07
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C20H17Cl2F2N3O2/c1-11-18(25-19(28)14-4-3-5-15(9-14)29-20(23)24)12(2)27(26-11)10-13-6-7-16(21)17(22)8-13/h3-9,20H,10H2,1-2H3,(H,25,28)
InChIKeyGJUAUKFWNGCRLM-UHFFFAOYSA-N
XLogP5.71
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.28
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(difluoromethoxy)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346556
3-(difluoromethoxy)-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19404224
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19411918
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-(difluoromethoxy)benzamide
CID 19335756
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
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]-3,4-diethoxybenzamide
CID 19411767
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]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19408425
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide (CID 19411853) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide?
The InChIKey is GJUAUKFWNGCRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F2N3O2/c1-11-18(25-19(28)14-4-3-5-15(9-14)29-20(23)24)12(2)27(26-11)10-13-6-7-16(21)17(22)8-13/h3-9,20H,10H2,1-2H3,(H,25,28).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide has a molecular weight of 440.28 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(difluoromethoxy)benzamide is sourced from PubChem (CID 19411853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).