(E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C25H26F3N5O2 — CID 142207935

IUPAC(E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESC/C=C(C#N)\C=N\C.Cc1ccc(C2=NN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2C)cc1
InChIInChI=1S/C19H18F3N3O2.C6H8N2/c1-12-3-5-14(6-4-12)17-13(2)11-25(24-17)18(26)23-15-7-9-16(10-8-15)27-19(20,21)22;1-3-6(4-7)5-8-2/h3-10,13H,11H2,1-2H3,(H,23,26);3,5H,1-2H3/b;6-3-,8-5+
InChIKeyOABFBISNSZNEGR-WKMKRSPLSA-N
MW485.51 g/mol
LogP5.94
Rot. Bonds4

About (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

(E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 142207935) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID142207935
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name(E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESC/C=C(C#N)\C=N\C.Cc1ccc(C2=NN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2C)cc1
InChIInChI=1S/C19H18F3N3O2.C6H8N2/c1-12-3-5-14(6-4-12)17-13(2)11-25(24-17)18(26)23-15-7-9-16(10-8-15)27-19(20,21)22;1-3-6(4-7)5-8-2/h3-10,13H,11H2,1-2H3,(H,23,26);3,5H,1-2H3/b;6-3-,8-5+
InChIKeyOABFBISNSZNEGR-WKMKRSPLSA-N
XLogP5.94
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-4-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18980998
5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydropyrazole-2-carboxamide
CID 18987687
5-[4-(difluoromethoxy)phenyl]-4-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 13275000
5-phenyl-4-pyridin-3-yl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 18987670
4-(5-chloro-1,3-thiazol-2-yl)-5-(4-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 15239257
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
5-(4-chlorophenyl)-N-[4-(difluoromethoxy)phenyl]-4-phenyl-3,4-dihydropyrazole-2-carboxamide;N-(4-chlorophenyl)-4-methyl-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 161046518
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
(Z)-2-cyano-N-[4-[4-methyl-1-[4-(trifluoromethoxy)phenyl]-4,5-dihydrodiazepin-3-yl]phenyl]-3-(2-phenylanilino)-3-sulfanylprop-2-enamide
CID 144509131

Frequently Asked Questions

What is the IUPAC name of (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 142207935) is (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is C/C=C(C#N)\C=N\C.Cc1ccc(C2=NN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2C)cc1.
What is the InChIKey of (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is OABFBISNSZNEGR-WKMKRSPLSA-N. The full InChI is InChI=1S/C19H18F3N3O2.C6H8N2/c1-12-3-5-14(6-4-12)17-13(2)11-25(24-17)18(26)23-15-7-9-16(10-8-15)27-19(20,21)22;1-3-6(4-7)5-8-2/h3-10,13H,11H2,1-2H3,(H,23,26);3,5H,1-2H3/b;6-3-,8-5+.
What are the key properties of (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
(E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 485.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methyliminomethyl)but-2-enenitrile;4-methyl-5-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 142207935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).