3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide

C23H29ClF3N3O3S — CID 69077340

IUPAC3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1cc(C(C)(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H29ClF3N3O3S/c1-5-6-7-12-34(32,33)29-21(31)11-10-18-14-20(22(2,3)4)28-30(18)15-16-8-9-17(13-19(16)24)23(25,26)27/h8-11,13-14H,5-7,12,15H2,1-4H3,(H,29,31)
InChIKeyCUNFVYBTSOKGNO-UHFFFAOYSA-N
MW520.02 g/mol
LogP5.55
Rot. Bonds9

About 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide

3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 69077340) has the molecular formula C23H29ClF3N3O3S and a molecular weight of 520.02 g/mol. Its IUPAC name is 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID69077340
Molecular FormulaC23H29ClF3N3O3S
Molecular Weight520.02 g/mol
Exact Mass519.16
IUPAC Name3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)C=Cc1cc(C(C)(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H29ClF3N3O3S/c1-5-6-7-12-34(32,33)29-21(31)11-10-18-14-20(22(2,3)4)28-30(18)15-16-8-9-17(13-19(16)24)23(25,26)27/h8-11,13-14H,5-7,12,15H2,1-4H3,(H,29,31)
InChIKeyCUNFVYBTSOKGNO-UHFFFAOYSA-N
XLogP5.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.02
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]prop-2-enoic acid
CID 68551880
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-cyclopropylpyrazol-5-yl]-N-pentylsulfonylpropanamide
CID 57398548
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(oxan-4-yloxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68550319
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 21198572
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-methylsulfonylpropoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 69078167
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
CID 68549589
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
CID 90712211
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860294

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide (CID 69077340) is 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)C=Cc1cc(C(C)(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is CUNFVYBTSOKGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N3O3S/c1-5-6-7-12-34(32,33)29-21(31)11-10-18-14-20(22(2,3)4)28-30(18)15-16-8-9-17(13-19(16)24)23(25,26)27/h8-11,13-14H,5-7,12,15H2,1-4H3,(H,29,31).
What are the key properties of 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 520.02 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 69077340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).