N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C21H28F3N3O3S — CID 123819720

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCC1CC(CCN(CC2=CC=CCC2)C(=O)c2cc(C(F)(F)F)[nH]n2)CS(=O)(=O)C1C
InChIInChI=1S/C21H28F3N3O3S/c1-14-10-17(13-31(29,30)15(14)2)8-9-27(12-16-6-4-3-5-7-16)20(28)18-11-19(26-25-18)21(22,23)24/h3-4,6,11,14-15,17H,5,7-10,12-13H2,1-2H3,(H,25,26)
InChIKeyVWXVVZGWVUHLRM-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.00
Rot. Bonds6

About N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 123819720) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID123819720
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESCC1CC(CCN(CC2=CC=CCC2)C(=O)c2cc(C(F)(F)F)[nH]n2)CS(=O)(=O)C1C
InChIInChI=1S/C21H28F3N3O3S/c1-14-10-17(13-31(29,30)15(14)2)8-9-27(12-16-6-4-3-5-7-16)20(28)18-11-19(26-25-18)21(22,23)24/h3-4,6,11,14-15,17H,5,7-10,12-13H2,1-2H3,(H,25,26)
InChIKeyVWXVVZGWVUHLRM-UHFFFAOYSA-N
XLogP4.00
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 123819720) is N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is CC1CC(CCN(CC2=CC=CCC2)C(=O)c2cc(C(F)(F)F)[nH]n2)CS(=O)(=O)C1C.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is VWXVVZGWVUHLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-14-10-17(13-31(29,30)15(14)2)8-9-27(12-16-6-4-3-5-7-16)20(28)18-11-19(26-25-18)21(22,23)24/h3-4,6,11,14-15,17H,5,7-10,12-13H2,1-2H3,(H,25,26).
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-N-[2-(5,6-dimethyl-1,1-dioxothian-3-yl)ethyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 123819720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).