N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide

C21H21Cl2N3O — CID 19337761

IUPACN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cc1C
InChIInChI=1S/C21H21Cl2N3O/c1-12-8-9-16(10-13(12)2)21(27)24-20-14(3)25-26(15(20)4)11-17-18(22)6-5-7-19(17)23/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeySPSZAUTWWKQQKY-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.72
Rot. Bonds4

About N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide (PubChem CID 19337761) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
PubChem CID19337761
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cc1C
InChIInChI=1S/C21H21Cl2N3O/c1-12-8-9-16(10-13(12)2)21(27)24-20-14(3)25-26(15(20)4)11-17-18(22)6-5-7-19(17)23/h5-10H,11H2,1-4H3,(H,24,27)
InChIKeySPSZAUTWWKQQKY-UHFFFAOYSA-N
XLogP5.72
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19396090
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19339600
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethoxybenzamide
CID 19393849
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dioxoisoindol-2-yl)benzamide
CID 19335993
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337724
3-[(3-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335979
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzenesulfonamide
CID 22202959
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444981

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide (CID 19337761) is N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)cc1C.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
The InChIKey is SPSZAUTWWKQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-12-8-9-16(10-13(12)2)21(27)24-20-14(3)25-26(15(20)4)11-17-18(22)6-5-7-19(17)23/h5-10H,11H2,1-4H3,(H,24,27).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide?
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide has a molecular weight of 402.33 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 19337761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).