(2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile

C24H22ClFN6O2 — CID 170001362

IUPAC(2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile
SMILESC[C@H]1C[C@@H]1OC(=C/C(Cl)=C/F)/C(C#N)=C/c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/C24H22ClFN6O2/c1-13-5-22(13)34-23(8-16(25)9-26)15(10-27)7-21-19(12-29-32(21)2)14-3-4-17-18(6-14)20(11-28)30-31-24(17)33/h3-4,6-9,12-13,22H,5,11,28H2,1-2H3,(H,31,33)/b15-7+,16-9-,23-8+/t13-,22-/m0/s1
InChIKeyDWVPXZHWQGNCEJ-RVCANTMXSA-N
MW480.93 g/mol
LogP4.05
Rot. Bonds7

About (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile

(2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile (PubChem CID 170001362) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile
PubChem CID170001362
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name(2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile
SMILESC[C@H]1C[C@@H]1OC(=C/C(Cl)=C/F)/C(C#N)=C/c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C
InChIInChI=1S/C24H22ClFN6O2/c1-13-5-22(13)34-23(8-16(25)9-26)15(10-27)7-21-19(12-29-32(21)2)14-3-4-17-18(6-14)20(11-28)30-31-24(17)33/h3-4,6-9,12-13,22H,5,11,28H2,1-2H3,(H,31,33)/b15-7+,16-9-,23-8+/t13-,22-/m0/s1
InChIKeyDWVPXZHWQGNCEJ-RVCANTMXSA-N
XLogP4.05
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile?
The IUPAC name of (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile (CID 170001362) is (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile is C[C@H]1C[C@@H]1OC(=C/C(Cl)=C/F)/C(C#N)=C/c1c(-c2ccc3c(=O)[nH]nc(CN)c3c2)cnn1C.
What is the InChIKey of (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile?
The InChIKey is DWVPXZHWQGNCEJ-RVCANTMXSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-13-5-22(13)34-23(8-16(25)9-26)15(10-27)7-21-19(12-29-32(21)2)14-3-4-17-18(6-14)20(11-28)30-31-24(17)33/h3-4,6-9,12-13,22H,5,11,28H2,1-2H3,(H,31,33)/b15-7+,16-9-,23-8+/t13-,22-/m0/s1.
What are the key properties of (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile?
(2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile has a molecular weight of 480.93 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-2-[[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]methylidene]-5-chloro-6-fluoro-3-[(1S,2S)-2-methylcyclopropyl]oxyhexa-3,5-dienenitrile is sourced from PubChem (CID 170001362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).