N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C20H20Cl2F3N5O — CID 19411903

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)C(C)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C20H20Cl2F3N5O/c1-10-7-17(20(23,24)25)28-30(10)13(4)19(31)26-18-11(2)27-29(12(18)3)9-14-5-6-15(21)16(22)8-14/h5-8,13H,9H2,1-4H3,(H,26,31)
InChIKeyIGYUQJKCXVMARW-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.58
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19411903) has the molecular formula C20H20Cl2F3N5O and a molecular weight of 474.31 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19411903
Molecular FormulaC20H20Cl2F3N5O
Molecular Weight474.31 g/mol
Exact Mass473.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)C(C)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C20H20Cl2F3N5O/c1-10-7-17(20(23,24)25)28-30(10)13(4)19(31)26-18-11(2)27-29(12(18)3)9-14-5-6-15(21)16(22)8-14/h5-8,13H,9H2,1-4H3,(H,26,31)
InChIKeyIGYUQJKCXVMARW-UHFFFAOYSA-N
XLogP5.58
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19411903) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)C(C)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is IGYUQJKCXVMARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5O/c1-10-7-17(20(23,24)25)28-30(10)13(4)19(31)26-18-11(2)27-29(12(18)3)9-14-5-6-15(21)16(22)8-14/h5-8,13H,9H2,1-4H3,(H,26,31).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 474.31 g/mol, XLogP of 5.58, 5 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]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19411903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).