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

C20H20Cl2F3N5O — CID 19411880

IUPACN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C20H20Cl2F3N5O/c1-11-8-17(20(23,24)25)28-29(11)7-6-18(31)26-19-12(2)27-30(13(19)3)10-14-4-5-15(21)16(22)9-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,26,31)
InChIKeyAQXKBBMCLYQDBS-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.41
Rot. Bonds6

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

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 19411880) 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]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID19411880
Molecular FormulaC20H20Cl2F3N5O
Molecular Weight474.31 g/mol
Exact Mass473.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)cc1C
InChIInChI=1S/C20H20Cl2F3N5O/c1-11-8-17(20(23,24)25)28-29(11)7-6-18(31)26-19-12(2)27-30(13(19)3)10-14-4-5-15(21)16(22)9-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,26,31)
InChIKeyAQXKBBMCLYQDBS-UHFFFAOYSA-N
XLogP5.41
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.41
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]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 19411880) is N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[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]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)CCn1nc(C(F)(F)F)cc1C.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is AQXKBBMCLYQDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5O/c1-11-8-17(20(23,24)25)28-29(11)7-6-18(31)26-19-12(2)27-30(13(19)3)10-14-4-5-15(21)16(22)9-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,26,31).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 474.31 g/mol, XLogP of 5.41, 6 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-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 19411880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).