(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide

C22H27ClF3N3O5S — CID 57396782

IUPAC(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
SMILESCOCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C22H27ClF3N3O5S/c1-15(2)8-11-35(31,32)28-20(30)7-6-18-13-21(34-10-9-33-3)27-29(18)14-16-4-5-17(12-19(16)23)22(24,25)26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,30)/b7-6+
InChIKeyNFHYBQJAQCWDED-VOTSOKGWSA-N
MW537.99 g/mol
LogP4.13
Rot. Bonds12

About (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide

(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (PubChem CID 57396782) has the molecular formula C22H27ClF3N3O5S and a molecular weight of 537.99 g/mol. Its IUPAC name is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
PubChem CID57396782
Molecular FormulaC22H27ClF3N3O5S
Molecular Weight537.99 g/mol
Exact Mass537.13
IUPAC Name(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
SMILESCOCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C22H27ClF3N3O5S/c1-15(2)8-11-35(31,32)28-20(30)7-6-18-13-21(34-10-9-33-3)27-29(18)14-16-4-5-17(12-19(16)23)22(24,25)26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,30)/b7-6+
InChIKeyNFHYBQJAQCWDED-VOTSOKGWSA-N
XLogP4.13
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (CID 57396782) is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
The InChIKey is NFHYBQJAQCWDED-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H27ClF3N3O5S/c1-15(2)8-11-35(31,32)28-20(30)7-6-18-13-21(34-10-9-33-3)27-29(18)14-16-4-5-17(12-19(16)23)22(24,25)26/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,28,30)/b7-6+.
What are the key properties of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide has a molecular weight of 537.99 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is sourced from PubChem (CID 57396782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).