(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide

C21H26ClF3N4O2 — CID 169245335

IUPAC(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide
SMILESC/C=C(CC(=O)Nc1cc(C2CC2)[nH]n1)\N=C(CCC)\C(=C/C(Cl)=C\C)OC(F)(F)F
InChIInChI=1S/C21H26ClF3N4O2/c1-4-7-16(18(10-14(22)5-2)31-21(23,24)25)26-15(6-3)11-20(30)27-19-12-17(28-29-19)13-8-9-13/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H2,27,28,29,30)/b14-5+,15-6-,18-10+,26-16+
InChIKeyZWCKMCYVYWCSIC-WDOQVDMSSA-N
MW458.91 g/mol
LogP6.32
Rot. Bonds10

About (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide

(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide (PubChem CID 169245335) has the molecular formula C21H26ClF3N4O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide.

Molecular Properties

Compound Name(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide
PubChem CID169245335
Molecular FormulaC21H26ClF3N4O2
Molecular Weight458.91 g/mol
Exact Mass458.17
IUPAC Name(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide
SMILESC/C=C(CC(=O)Nc1cc(C2CC2)[nH]n1)\N=C(CCC)\C(=C/C(Cl)=C\C)OC(F)(F)F
InChIInChI=1S/C21H26ClF3N4O2/c1-4-7-16(18(10-14(22)5-2)31-21(23,24)25)26-15(6-3)11-20(30)27-19-12-17(28-29-19)13-8-9-13/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H2,27,28,29,30)/b14-5+,15-6-,18-10+,26-16+
InChIKeyZWCKMCYVYWCSIC-WDOQVDMSSA-N
XLogP6.32
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.91
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[[(4Z,6E)-6-chloroocta-4,6-dien-3-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-ethylpent-3-enamide
CID 169245362
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3,6-trifluorophenyl)acetamide
CID 22176952
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4,4-bis(4-methylphenyl)but-3-enamide
CID 22176967
[3-[3-[[2-(3-fluoro-2-pyridinyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025584
2-(2-methoxy-4-pyridinyl)-N-[5-[(1S,3R)-3-methylcyclopentyl]-1H-pyrazol-3-yl]acetamide
CID 163996712
N-tert-butyl-5-cyclopropyl-1H-pyrazol-3-amine
CID 63048865
(Z)-N'-[(E)-1-[3-aminopropyl(methyl)amino]pent-1-enyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)but-2-enimidamide;ethene
CID 169170223
N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyacetamide
CID 71970941
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)acetamide
CID 22176930
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-phenoxyphenyl)acetamide
CID 22176647
ethyl N-[(1R,3S)-3-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl]carbamate
CID 169079582
[3-[3-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-tert-butylcarbamate
CID 155025358

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide?
The IUPAC name of (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide (CID 169245335) is (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide.
What is the SMILES notation for (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide?
The canonical SMILES for (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide is C/C=C(CC(=O)Nc1cc(C2CC2)[nH]n1)\N=C(CCC)\C(=C/C(Cl)=C\C)OC(F)(F)F.
What is the InChIKey of (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide?
The InChIKey is ZWCKMCYVYWCSIC-WDOQVDMSSA-N. The full InChI is InChI=1S/C21H26ClF3N4O2/c1-4-7-16(18(10-14(22)5-2)31-21(23,24)25)26-15(6-3)11-20(30)27-19-12-17(28-29-19)13-8-9-13/h5-6,10,12-13H,4,7-9,11H2,1-3H3,(H2,27,28,29,30)/b14-5+,15-6-,18-10+,26-16+.
What are the key properties of (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide?
(Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide has a molecular weight of 458.91 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[(5E,7E)-7-chloro-5-(trifluoromethoxy)nona-5,7-dien-4-ylidene]amino]-N-(5-cyclopropyl-1H-pyrazol-3-yl)pent-3-enamide is sourced from PubChem (CID 169245335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).