(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide

C22H27ClF3N3O4S — CID 56949692

IUPAC(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,28,30)/b10-9+
InChIKeyXBWPSVQIRYMIBM-MDZDMXLPSA-N
MW521.99 g/mol
LogP5.04
Rot. Bonds11

About (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide

(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide (PubChem CID 56949692) has the molecular formula C22H27ClF3N3O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
PubChem CID56949692
Molecular FormulaC22H27ClF3N3O4S
Molecular Weight521.99 g/mol
Exact Mass521.14
IUPAC Name(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,28,30)/b10-9+
InChIKeyXBWPSVQIRYMIBM-MDZDMXLPSA-N
XLogP5.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.99
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[3-butoxy-1-(2,4-dichlorobenzyl)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 16036134
(2E)-3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 56949693
3-{1-[2-chloro-4-(trifluoromethyl)benzyl]-3-isopropoxy-1H-pyrazol-5-yl}-N-(pentylsulfonyl)propanamide
CID 57391546
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393295
N-(cyclohexylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57393296
3-[1-(2,4-dichlorobenzyl)-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-(pentylsulfonyl)propanamide
CID 57393297
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(hexylsulfonyl)propanamide
CID 57396779
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)propanamide
CID 57396780
N-(benzylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57396781
(2E)-3-[1-[2-chloro-4-(trifluoromethyl)benzyl]-3-(2-methoxyethoxy)-1H-pyrazol-5-yl]-N-[(3-methylbutyl)sulfonyl]acrylamide
CID 57396782
3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]-N-(propylsulfonyl)propanamide
CID 57396784
N-(butylsulfonyl)-3-[1-(2,4-dichlorobenzyl)-3-isopropoxy-1H-pyrazol-5-yl]propanamide
CID 57400212

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide (CID 56949692) is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is XBWPSVQIRYMIBM-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H27ClF3N3O4S/c1-4-5-6-11-34(31,32)28-20(30)10-9-18-13-21(33-15(2)3)27-29(18)14-16-7-8-17(12-19(16)23)22(24,25)26/h7-10,12-13,15H,4-6,11,14H2,1-3H3,(H,28,30)/b10-9+.
What are the key properties of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 521.99 g/mol, XLogP of 5.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 56949692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).