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

C22H27ClF3N3O4S — CID 68549908

IUPAC3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
SMILESCC(C)CCS(=O)(=O)NC(=O)C=Cc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O4S/c1-14(2)9-10-34(31,32)28-20(30)8-7-18-12-21(33-15(3)4)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,30)
InChIKeyWAYNNTRFJIBVSS-UHFFFAOYSA-N
MW521.99 g/mol
LogP4.90
Rot. Bonds10

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

3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (PubChem CID 68549908) has the molecular formula C22H27ClF3N3O4S and a molecular weight of 521.99 g/mol. Its IUPAC name is 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
PubChem CID68549908
Molecular FormulaC22H27ClF3N3O4S
Molecular Weight521.99 g/mol
Exact Mass521.14
IUPAC Name3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
SMILESCC(C)CCS(=O)(=O)NC(=O)C=Cc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C22H27ClF3N3O4S/c1-14(2)9-10-34(31,32)28-20(30)8-7-18-12-21(33-15(3)4)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,30)
InChIKeyWAYNNTRFJIBVSS-UHFFFAOYSA-N
XLogP4.90
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.99
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
The IUPAC name of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (CID 68549908) is 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.
What is the SMILES notation for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
The canonical SMILES for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is CC(C)CCS(=O)(=O)NC(=O)C=Cc1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
The InChIKey is WAYNNTRFJIBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O4S/c1-14(2)9-10-34(31,32)28-20(30)8-7-18-12-21(33-15(3)4)27-29(18)13-16-5-6-17(11-19(16)23)22(24,25)26/h5-8,11-12,14-15H,9-10,13H2,1-4H3,(H,28,30).
What are the key properties of 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide has a molecular weight of 521.99 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is sourced from PubChem (CID 68549908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).