N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide

C25H29FN6O — CID 142988290

IUPACN-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESC=C(F)/C=C\C(=C/C)C1=NN(/C(=N/CCc2ccccc2)NC#N)CC1N1CCCCC1=O
InChIInChI=1S/C25H29FN6O/c1-3-21(13-12-19(2)26)24-22(31-16-8-7-11-23(31)33)17-32(30-24)25(29-18-27)28-15-14-20-9-5-4-6-10-20/h3-6,9-10,12-13,22H,2,7-8,11,14-17H2,1H3,(H,28,29)/b13-12-,21-3+
InChIKeyMPPITNMDSOFPBK-IYVJERKVSA-N
MW448.55 g/mol
LogP3.69
Rot. Bonds7

About N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide

N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988290) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound NameN-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
PubChem CID142988290
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC NameN-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
SMILESC=C(F)/C=C\C(=C/C)C1=NN(/C(=N/CCc2ccccc2)NC#N)CC1N1CCCCC1=O
InChIInChI=1S/C25H29FN6O/c1-3-21(13-12-19(2)26)24-22(31-16-8-7-11-23(31)33)17-32(30-24)25(29-18-27)28-15-14-20-9-5-4-6-10-20/h3-6,9-10,12-13,22H,2,7-8,11,14-17H2,1H3,(H,28,29)/b13-12-,21-3+
InChIKeyMPPITNMDSOFPBK-IYVJERKVSA-N
XLogP3.69
TPSA84.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide with MolForge

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Related Compounds

N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988285
N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988357
N'-[2-(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)ethyl]-N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988372
4-[butanoyl(ethyl)amino]-5-(4-fluorophenyl)-N-(2-phenylethyl)-3,4-dihydropyrazole-2-carboxamide
CID 142988381
N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988429
5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988489
N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988507
2-[3-(4-Fluorophenyl)-7,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl]acetamide
CID 73284307
2-[2-(2,4-Difluorophenyl)ethyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 112012810
1-Ethyl-2-[3-(3-fluorophenyl)propyl]-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 112054759
2-[2-(2,3-Difluorophenyl)ethyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 112152485
2-[2-(2,5-Difluorophenyl)ethyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 112242599

Frequently Asked Questions

What is the IUPAC name of N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988290) is N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is C=C(F)/C=C\C(=C/C)C1=NN(/C(=N/CCc2ccccc2)NC#N)CC1N1CCCCC1=O.
What is the InChIKey of N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is MPPITNMDSOFPBK-IYVJERKVSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-3-21(13-12-19(2)26)24-22(31-16-8-7-11-23(31)33)17-32(30-24)25(29-18-27)28-15-14-20-9-5-4-6-10-20/h3-6,9-10,12-13,22H,2,7-8,11,14-17H2,1H3,(H,28,29)/b13-12-,21-3+.
What are the key properties of N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide?
N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 448.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-5-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-(2-oxopiperidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).