(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile

C19H19ClF3N5OS — CID 142988302

IUPAC(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile
SMILESN#C/C=C(\NCCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H19ClF3N5OS/c20-14-5-3-13(4-6-14)18-15(27-10-1-2-17(27)29)12-28(26-18)16(7-8-24)25-9-11-30-19(21,22)23/h3-7,15,25H,1-2,9-12H2/b16-7+
InChIKeyKUGDRWZRZDNUFU-FRKPEAEDSA-N
MW457.91 g/mol
LogP3.56
Rot. Bonds7

About (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile

(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile (PubChem CID 142988302) has the molecular formula C19H19ClF3N5OS and a molecular weight of 457.91 g/mol. Its IUPAC name is (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile
PubChem CID142988302
Molecular FormulaC19H19ClF3N5OS
Molecular Weight457.91 g/mol
Exact Mass457.10
IUPAC Name(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile
SMILESN#C/C=C(\NCCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C19H19ClF3N5OS/c20-14-5-3-13(4-6-14)18-15(27-10-1-2-17(27)29)12-28(26-18)16(7-8-24)25-9-11-30-19(21,22)23/h3-7,15,25H,1-2,9-12H2/b16-7+
InChIKeyKUGDRWZRZDNUFU-FRKPEAEDSA-N
XLogP3.56
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile (CID 142988302) is (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile is N#C/C=C(\NCCSC(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile?
The InChIKey is KUGDRWZRZDNUFU-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H19ClF3N5OS/c20-14-5-3-13(4-6-14)18-15(27-10-1-2-17(27)29)12-28(26-18)16(7-8-24)25-9-11-30-19(21,22)23/h3-7,15,25H,1-2,9-12H2/b16-7+.
What are the key properties of (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile?
(E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile has a molecular weight of 457.91 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-3-[2-(trifluoromethylsulfanyl)ethylamino]prop-2-enenitrile is sourced from PubChem (CID 142988302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).