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

C21H25ClF3N3O5S — CID 68550285

IUPAC(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
SMILESCOCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H25ClF3N3O5S/c1-14(2)33-20-12-17(7-8-19(29)27-34(30,31)10-4-9-32-3)28(26-20)13-15-5-6-16(11-18(15)22)21(23,24)25/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,27,29)/b8-7+
InChIKeyLQGGFQRKKXBEIV-BQYQJAHWSA-N
MW523.96 g/mol
LogP3.89
Rot. Bonds11

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

(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide (PubChem CID 68550285) has the molecular formula C21H25ClF3N3O5S and a molecular weight of 523.96 g/mol. Its IUPAC name is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
PubChem CID68550285
Molecular FormulaC21H25ClF3N3O5S
Molecular Weight523.96 g/mol
Exact Mass523.12
IUPAC Name(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
SMILESCOCCCS(=O)(=O)NC(=O)/C=C/c1cc(OC(C)C)nn1Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C21H25ClF3N3O5S/c1-14(2)33-20-12-17(7-8-19(29)27-34(30,31)10-4-9-32-3)28(26-20)13-15-5-6-16(11-18(15)22)21(23,24)25/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,27,29)/b8-7+
InChIKeyLQGGFQRKKXBEIV-BQYQJAHWSA-N
XLogP3.89
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.96
LogP ≤ 53.89
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-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide (CID 68550285) is (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide is COCCCS(=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-(3-methoxypropylsulfonyl)prop-2-enamide?
The InChIKey is LQGGFQRKKXBEIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25ClF3N3O5S/c1-14(2)33-20-12-17(7-8-19(29)27-34(30,31)10-4-9-32-3)28(26-20)13-15-5-6-16(11-18(15)22)21(23,24)25/h5-8,11-12,14H,4,9-10,13H2,1-3H3,(H,27,29)/b8-7+.
What are the key properties of (E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide?
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide has a molecular weight of 523.96 g/mol, XLogP of 3.89, 11 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-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide is sourced from PubChem (CID 68550285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).