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

C20H19Cl3F3N5O — CID 19411907

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C20H19Cl3F3N5O/c1-10-18(12(3)31(28-10)9-13-4-5-14(21)15(22)8-13)27-16(32)6-7-30-11(2)17(23)19(29-30)20(24,25)26/h4-5,8H,6-7,9H2,1-3H3,(H,27,32)
InChIKeyWGCUUCPUSSFIJW-UHFFFAOYSA-N
MW508.76 g/mol
LogP6.06
Rot. Bonds6

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide (PubChem CID 19411907) has the molecular formula C20H19Cl3F3N5O and a molecular weight of 508.76 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
PubChem CID19411907
Molecular FormulaC20H19Cl3F3N5O
Molecular Weight508.76 g/mol
Exact Mass507.06
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C20H19Cl3F3N5O/c1-10-18(12(3)31(28-10)9-13-4-5-14(21)15(22)8-13)27-16(32)6-7-30-11(2)17(23)19(29-30)20(24,25)26/h4-5,8H,6-7,9H2,1-3H3,(H,27,32)
InChIKeyWGCUUCPUSSFIJW-UHFFFAOYSA-N
XLogP6.06
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.76
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide (CID 19411907) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
The InChIKey is WGCUUCPUSSFIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3F3N5O/c1-10-18(12(3)31(28-10)9-13-4-5-14(21)15(22)8-13)27-16(32)6-7-30-11(2)17(23)19(29-30)20(24,25)26/h4-5,8H,6-7,9H2,1-3H3,(H,27,32).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide has a molecular weight of 508.76 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide is sourced from PubChem (CID 19411907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).