(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile

C25H32F3N5O2 — CID 142988514

IUPAC(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile
SMILESCCOC(C)CCN/C(=C\CCC#N)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C25H32F3N5O2/c1-3-35-18(2)13-15-30-22(7-4-5-14-29)33-17-21(32-16-6-8-23(32)34)24(31-33)19-9-11-20(12-10-19)25(26,27)28/h7,9-12,18,21,30H,3-6,8,13,15-17H2,1-2H3/b22-7+
InChIKeyJVWFVQYNSMWDFP-QPJQQBGISA-N
MW491.56 g/mol
LogP4.27
Rot. Bonds11

About (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile

(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile (PubChem CID 142988514) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile.

Molecular Properties

Compound Name(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile
PubChem CID142988514
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile
SMILESCCOC(C)CCN/C(=C\CCC#N)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C25H32F3N5O2/c1-3-35-18(2)13-15-30-22(7-4-5-14-29)33-17-21(32-16-6-8-23(32)34)24(31-33)19-9-11-20(12-10-19)25(26,27)28/h7,9-12,18,21,30H,3-6,8,13,15-17H2,1-2H3/b22-7+
InChIKeyJVWFVQYNSMWDFP-QPJQQBGISA-N
XLogP4.27
TPSA80.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980924
N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988472
5-(4-chlorophenyl)-N'-[2-(4-chlorophenyl)-2,2-difluoroethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988310
N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988285
5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 142680614
(4R)-5-(4-methylphenyl)-4-(3-oxomorpholin-4-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboxamide
CID 156783160
5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N-[[6-(trifluoromethoxy)-3-pyridinyl]methyl]-3,4-dihydropyrazole-2-carboxamide
CID 167170659
5-(4-chlorophenyl)-N-[2-(4-chlorophenyl)ethyl]-4-(2-oxopiperidin-1-yl)-3,4-dihydropyrazole-2-carboxamide
CID 142988270
[[5-(4-chlorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazol-2-yl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methylidene]cyanamide
CID 11699382
1-[5-(4-bromophenyl)-2-(2-cyclopentylacetyl)-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
CID 142988550
5-(4-chlorophenyl)-N'-[(2-chlorophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988504
1-[5-(4-chlorophenyl)-2-[2-(3,4-dichlorophenyl)acetyl]-3,4-dihydropyrazol-4-yl]pyrrolidin-2-one
CID 142988542

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile?
The IUPAC name of (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile (CID 142988514) is (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile.
What is the SMILES notation for (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile?
The canonical SMILES for (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile is CCOC(C)CCN/C(=C\CCC#N)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile?
The InChIKey is JVWFVQYNSMWDFP-QPJQQBGISA-N. The full InChI is InChI=1S/C25H32F3N5O2/c1-3-35-18(2)13-15-30-22(7-4-5-14-29)33-17-21(32-16-6-8-23(32)34)24(31-33)19-9-11-20(12-10-19)25(26,27)28/h7,9-12,18,21,30H,3-6,8,13,15-17H2,1-2H3/b22-7+.
What are the key properties of (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile?
(E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile has a molecular weight of 491.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3-ethoxybutylamino)-5-[4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]pent-4-enenitrile is sourced from PubChem (CID 142988514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).